LMucko/crystallography-open-database huggingface dataset:
Structure at 200 and 298 K and X-ray investigations of the phase transition at 242 K of [NH~2~(CH~3~)~2~]~3~Sb~2~Cl~9~ (DMACA)
Zaleski, J.; Pietraszko, A.; Acta Crystallographica Section B 52 (1996) 287–295; doi:10.1107/S0108768195010615

data_2101490
_publ_section_title
;
 Structure at 200 and 298 K and X-ray investigations of the phase
 transition at 242 K of [NH~2~(CH~3~)~2~]~3~Sb~2~Cl~9~ (DMACA)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              287
_journal_page_last               295
_journal_paper_doi               10.1107/S0108768195010615
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C6 H24 Cl9 N3 Sb2'
_chemical_formula_weight         700.8
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.57(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.686(3)
_cell_length_b                   9.037(3)
_cell_length_c                   14.066(4)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9.5
_cell_volume                     1225.4(7)
_diffrn_measurement_device       'Kuma KM-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8427
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.22
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.92
_refine_ls_goodness_of_fit_obs   1.26
_refine_ls_hydrogen_treatment
'H atoms were placed in calculated positions and were not refined'
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2736
_refine_ls_R_factor_obs          0.0336
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0347
_reflns_number_observed          2736
_reflns_number_total             4780
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            hr0024.cif
_cod_data_source_block           hr0024b
_cod_original_cell_volume        1225.3(5)
_cod_database_code               2101490
The rare <i>trans</i>-<i>syn</i> thymine photodimers: structures of polyoxyethylene-linked bisthymines and the derived <i>trans</i>-<i>syn</i> thymine photodimers. Comparison of the stereochemistry before and after photodimerization
Suresh, C. G.; Gangamani, B. P.; Ganesh, K. N.; Acta Crystallographica Section B 52 (1996) 376–383; doi:10.1107/S0108768195012006

data_2101491
_publ_section_title
;
 The rare <i>trans</i>-<i>syn</i> thymine photodimers: structures of
 polyoxyethylene-linked bisthymines and the derived
 <i>trans</i>-<i>syn</i> thymine photodimers. Comparison of the
 stereochemistry before and after photodimerization
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              376
_journal_page_last               383
_journal_paper_doi               10.1107/S0108768195012006
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C16 H22 N4 O6'
_chemical_formula_weight         366.4
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.590(10)
_cell_angle_beta                 96.16(2)
_cell_angle_gamma                116.05(2)
_cell_formula_units_Z            2
_cell_length_a                   8.534(4)
_cell_length_b                   9.3520(10)
_cell_length_c                   12.371(2)
_cell_volume                     877.2(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.068
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             388
_cod_data_source_file            hu0428.cif
_cod_data_source_block           hu0428a
_cod_original_cell_volume        877.3(5)
_cod_database_code               2101491
The rare <i>trans</i>-<i>syn</i> thymine photodimers: structures of polyoxyethylene-linked bisthymines and the derived <i>trans</i>-<i>syn</i> thymine photodimers. Comparison of the stereochemistry before and after photodimerization
Suresh, C. G.; Gangamani, B. P.; Ganesh, K. N.; Acta Crystallographica Section B 52 (1996) 376–383; doi:10.1107/S0108768195012006

data_2101492
_publ_section_title
;
 The rare <i>trans</i>-<i>syn</i> thymine photodimers: structures of
 polyoxyethylene-linked bisthymines and the derived
 <i>trans</i>-<i>syn</i> thymine photodimers. Comparison of the
 stereochemistry before and after photodimerization
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              376
_journal_page_last               383
_journal_paper_doi               10.1107/S0108768195012006
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C16 H22 N4 O6'
_chemical_formula_weight         366.4
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.37(5)
_cell_angle_beta                 78.13(3)
_cell_angle_gamma                72.17(5)
_cell_formula_units_Z            2
_cell_length_a                   7.900(4)
_cell_length_b                   10.061(8)
_cell_length_c                   12.048(4)
_cell_volume                     857.6(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.103
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             388
_cod_data_source_file            hu0428.cif
_cod_data_source_block           hu0428b
_cod_original_cell_volume        857.7(9)
_cod_database_code               2101492
The rare <i>trans</i>-<i>syn</i> thymine photodimers: structures of polyoxyethylene-linked bisthymines and the derived <i>trans</i>-<i>syn</i> thymine photodimers. Comparison of the stereochemistry before and after photodimerization
Suresh, C. G.; Gangamani, B. P.; Ganesh, K. N.; Acta Crystallographica Section B 52 (1996) 376–383; doi:10.1107/S0108768195012006

data_2101493
_publ_section_title
;
 The rare <i>trans</i>-<i>syn</i> thymine photodimers: structures of
 polyoxyethylene-linked bisthymines and the derived
 <i>trans</i>-<i>syn</i> thymine photodimers. Comparison of the
 stereochemistry before and after photodimerization
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              376
_journal_page_last               383
_journal_paper_doi               10.1107/S0108768195012006
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C20 H22 N4 O6'
_chemical_formula_weight         414.4
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.57(2)
_cell_angle_beta                 94.37(2)
_cell_angle_gamma                99.77(2)
_cell_formula_units_Z            2
_cell_length_a                   8.558(2)
_cell_length_b                   11.077(2)
_cell_length_c                   11.437(3)
_cell_volume                     1002.9(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.096
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             436
_cod_data_source_file            hu0428.cif
_cod_data_source_block           hu0428c
_cod_original_cell_volume        1003.1(4)
_cod_database_code               2101493
The rare <i>trans</i>-<i>syn</i> thymine photodimers: structures of polyoxyethylene-linked bisthymines and the derived <i>trans</i>-<i>syn</i> thymine photodimers. Comparison of the stereochemistry before and after photodimerization
Suresh, C. G.; Gangamani, B. P.; Ganesh, K. N.; Acta Crystallographica Section B 52 (1996) 376–383; doi:10.1107/S0108768195012006

data_2101494
_publ_section_title
;
 The rare <i>trans</i>-<i>syn</i> thymine photodimers: structures of
 polyoxyethylene-linked bisthymines and the derived
 <i>trans</i>-<i>syn</i> thymine photodimers. Comparison of the
 stereochemistry before and after photodimerization
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              376
_journal_page_last               383
_journal_paper_doi               10.1107/S0108768195012006
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C20 H22 N4 O6'
_chemical_formula_weight         414.4
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.99(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.357(4)
_cell_length_b                   14.578(5)
_cell_length_c                   12.676(2)
_cell_volume                     1895.3(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.102
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             872
_cod_data_source_file            hu0428.cif
_cod_data_source_block           hu0428d
_cod_original_cell_volume        1895.0(10)
_cod_database_code               2101494
Structure of a twin initially solved from a partial data set: di-μ-chlorobis-[di-<i>n</i>-butyldithiocarbamato]dipalladium
Nyburg, S. C.; Acta Crystallographica Section B 52 (1996) 328–331; doi:10.1107/S0108768195012808

data_2101498
_publ_section_title
;
 Structure of a twin initially solved from a partial data set:
 di-\m-chlorobis-[di-<i>n</i>-butyldithiocarbamato]dipalladium
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              328
_journal_page_last               331
_journal_paper_doi               10.1107/S0108768195012808
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C18 H36 Cl2 N2 Pd2 S4'
_chemical_formula_weight         692.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 128.01(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   16.393(7)
_cell_length_b                   9.235(8)
_cell_length_c                   11.176(12)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293
_cell_volume                     1333(2)
_diffrn_measurement_device       Picker
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         25
_exptl_absorpt_coefficient_mu    1.87
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.73
_exptl_crystal_density_meas      1.68
_exptl_crystal_density_method    'flotation in CCl~4~, CBr~4~'
_exptl_crystal_description       'very thin plate'
_exptl_crystal_size_max          1.1
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.45
_refine_ls_hydrogen_treatment    'H atoms placed in calculated positions'
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1547
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.106
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'weights based on counting statistics'
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          1547
_reflns_number_total             2325
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            li0206.cif
_cod_data_source_block           li0206a
_cod_database_code               2101498
Isotope effect on anharmonic thermal atomic vibration and κ refinement of ^12^C and ^3^C diamond
Yamanaka, T.; Morimoto, S.; Acta Crystallographica Section B 52 (1996) 232–238; doi:10.1107/S0108768195010810

data_2101499
_publ_section_title
;
 Isotope effect on anharmonic thermal atomic vibration and \k
 refinement of ^12^C and ^3^C diamond
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              232
_journal_page_last               238
_journal_paper_doi               10.1107/S0108768195010810
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         C1
_chemical_formula_sum            C
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   3.56658(7)
_cell_length_b                   3.56658(7)
_cell_length_c                   3.56658(7)
_cell_volume                     45.3687(15)
_diffrn_radiation_type           synchroton
_diffrn_radiation_wavelength     0.69715(3)
_cod_data_source_file            oh0046.cif
_cod_data_source_block           oh0046a
_cod_original_cell_volume        45.381
_cod_original_sg_symbol_H-M      'F d -3 m {origin @ centre (-3m)}'
_cod_original_formula_sum        C1
_cod_database_code               2101499
Structure of Mg~6~SO~2~(OH)~14~ determined by micro single-crystal X-ray diffraction
Hamada, E.; Ishizawa, N.; Marumo, F.; Ohsumi, K.; Shimizugawa, Y.; Reizen, K.; Matsunami, T.; Acta Crystallographica Section B 52 (1996) 266–269; doi:10.1107/S0108768195014443

data_2101503
_publ_section_title
;
 Structure of Mg~6~SO~2~(OH)~14~ determined by micro single-crystal
 X-ray diffraction
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              266
_journal_page_last               269
_journal_paper_doi               10.1107/S0108768195014443
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'H14 Mg6 O16 S'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2c'
_space_group_name_H-M_alt        'C c m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   15.8950(10)
_cell_length_b                   3.1050(10)
_cell_length_c                   13.3670(10)
_cell_volume                     659.64(3)
_diffrn_radiation_wavelength     1.00
_exptl_crystal_density_diffrn    2.3
_cod_data_source_file            oh0055.cif
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-10
;
_cod_original_sg_symbol_Hall     '-C 21 -2c'
_cod_database_code               2101503
_cod_duplicate_entry 1100095
Structural studies on monohalogenated derivatives of the phytohormone indole-3-acetic acid (auxin)
Nigović, B.; Kojić-Prodić, B.; Antolić, S.; Tomić, S.; Puntarec, V.; Cohen, J. D.; Acta Crystallographica Section B 52 (1996) 332–343; doi:10.1107/S010876819500838X

data_2101504
_publ_section_title
;
 Structural studies on monohalogenated derivatives of the phytohormone
 indole-3-acetic acid (auxin)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              332
_journal_page_last               343
_journal_paper_doi               10.1107/S010876819500838X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H8 Cl N O2'
_chemical_formula_weight         209.63
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.71(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.313(4)
_cell_length_b                   17.156(4)
_cell_length_c                   7.640(4)
_cell_volume                     957.5(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.37
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             432
_cod_data_source_file            se0178.cif
_cod_data_source_block           se0178a
_cod_original_cell_volume        957.50(10)
_cod_original_formula_sum        'C10 H8 Cl1 N1 O2'
_cod_database_code               2101504
Structural studies on monohalogenated derivatives of the phytohormone indole-3-acetic acid (auxin)
Nigović, B.; Kojić-Prodić, B.; Antolić, S.; Tomić, S.; Puntarec, V.; Cohen, J. D.; Acta Crystallographica Section B 52 (1996) 332–343; doi:10.1107/S010876819500838X

data_2101505
_publ_section_title
;
 Structural studies on monohalogenated derivatives of the phytohormone
 indole-3-acetic acid (auxin)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              332
_journal_page_last               343
_journal_paper_doi               10.1107/S010876819500838X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H8 Cl N O2'
_chemical_formula_weight         209.63
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 116.23(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   19.141(4)
_cell_length_b                   5.154(2)
_cell_length_c                   10.323(3)
_cell_volume                     913.5(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.38
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             432
_cod_data_source_file            se0178.cif
_cod_data_source_block           se0178b
_cod_original_cell_volume        913.50(10)
_cod_original_formula_sum        'C10 H8 Cl1 N1 O2'
_cod_database_code               2101505
Structural studies on monohalogenated derivatives of the phytohormone indole-3-acetic acid (auxin)
Nigović, B.; Kojić-Prodić, B.; Antolić, S.; Tomić, S.; Puntarec, V.; Cohen, J. D.; Acta Crystallographica Section B 52 (1996) 332–343; doi:10.1107/S010876819500838X

data_2101506
_publ_section_title
;
 Structural studies on monohalogenated derivatives of the phytohormone
 indole-3-acetic acid (auxin)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              332
_journal_page_last               343
_journal_paper_doi               10.1107/S010876819500838X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H8 Cl N O2'
_chemical_formula_weight         209.63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            24
_cell_length_a                   61.080(10)
_cell_length_b                   12.115(7)
_cell_length_c                   7.674(5)
_cell_volume                     5679(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    3.39
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             2592
_cod_data_source_file            se0178.cif
_cod_data_source_block           se0178c
_cod_original_formula_sum        'C10 H8 Cl1 N1 O2'
_cod_database_code               2101506
Structural studies on monohalogenated derivatives of the phytohormone indole-3-acetic acid (auxin)
Nigović, B.; Kojić-Prodić, B.; Antolić, S.; Tomić, S.; Puntarec, V.; Cohen, J. D.; Acta Crystallographica Section B 52 (1996) 332–343; doi:10.1107/S010876819500838X

data_2101507
_publ_section_title
;
 Structural studies on monohalogenated derivatives of the phytohormone
 indole-3-acetic acid (auxin)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              332
_journal_page_last               343
_journal_paper_doi               10.1107/S010876819500838X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H8 Cl N O2'
_chemical_formula_weight         209.63
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 116.300(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   20.244(5)
_cell_length_b                   4.829(2)
_cell_length_c                   10.728(4)
_cell_volume                     940.2(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.37
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             432
_cod_data_source_file            se0178.cif
_cod_data_source_block           se0178d
_cod_original_cell_volume        940.0(10)
_cod_original_formula_sum        'C10 H8 Cl1 N1 O2'
_cod_database_code               2101507