LMucko/crystallography-open-database huggingface dataset:
Crystal Structures of Rh2(CO)4(mu-SPh)2 and Rh2(CO)4(mu-SEt)2
Pursiainen, Jouni; Teppana, Tiina; Rossi, Sirpa; Pakkanen, Tapani A.; Acta Chemica Scandinavica 47 (1993) 416–418; doi:10.3891/acta.chem.scand.47-0416

data_1558927
_publ_section_title
;
 Crystal Structures of Rh2(CO)4(mu-SPh)2 and Rh2(CO)4(mu-SEt)2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              416
_journal_page_last               418
_journal_paper_doi               10.3891/acta.chem.scand.47-0416
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C8 H10 O4 Rh2 S2'
_chemical_formula_weight         440.10
_chemical_name_common
;
Rh2(CO)4(SEt)2
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 104.25(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.549(5)
_cell_length_b                   18.66(1)
_cell_length_c                   9.148(7)
_cell_volume                     1414.4(16)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.58
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_F_000             818
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1945
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_gt          0.0373
_cod_data_source_file            Acta-Chem-Scand-1993-47-416-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558927
A mechanochromic cyclemetalated cationic Ir(iii) complex with AIE activity by strategic modification of ligands.
Pei, Yu; Xie, Jiaxin; Cui, Dongxu; Liu, Shengnan; Li, Guangfu; Zhu, Dongxia; Su, Zhongmin; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13066–13071; doi:10.1039/d0dt02526g

data_7705303
_publ_section_title
;
 A mechanochromic cyclemetalated cationic Ir(iii) complex with AIE
 activity by strategic modification of ligands.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13066
_journal_page_last               13071
_journal_paper_doi               10.1039/d0dt02526g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C41 H25 F10 Ir N5 O P'
_chemical_formula_weight         1016.830
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2019-11-23
_audit_creation_method
;Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-04 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                88.758(1)
_cell_angle_beta                 76.633(1)
_cell_angle_gamma                74.371(1)
_cell_formula_units_Z            2
_cell_length_a                   10.5032(3)
_cell_length_b                   11.9399(4)
_cell_length_c                   18.1307(6)
_cell_volume                     2128.33(12)
_refine_ls_R_factor_all          0.030
_cod_data_source_file            d0dt02526g2.cif
_cod_data_source_block           1_sqd_sq
_cod_depositor_comments
'Adding full bibliography for 7705302--7705303.cif.'
_cod_original_cell_volume        2128.3(1)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7705303
Crystal Structure of the Brownmillerite-Related Phase LaCaCuGaO5
Kharlanov, Andrei L.; Bryntse, Ingrid; Antipov, Eugene V.; Luzikova, Anna V.; Acta Chemica Scandinavica 47 (1993) 434–438; doi:10.3891/acta.chem.scand.47-0434

data_1558932
_publ_section_title
;
 Crystal Structure of the Brownmillerite-Related Phase LaCaCuGaO5
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              434
_journal_page_last               438
_journal_paper_doi               10.3891/acta.chem.scand.47-0434
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'Ca Cu Ga La O5'
_chemical_formula_weight         392.249
_chemical_name_common
;
LaCaCuGaO5 Brownmillerite-Related
;
_space_group_IT_number           74
_space_group_name_Hall           '-I 2 2a'
_space_group_name_H-M_alt        'I m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      74
_symmetry_space_group_name_H-M   'I m c m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   16.022(3)
_cell_length_b                   5.4979(7)
_cell_length_c                   5.3366(9)
_cell_volume                     470.09(13)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5405981
_exptl_absorpt_coefficient_mu    90.008
_exptl_crystal_density_diffrn    5.543
_exptl_crystal_F_000             708
_pd_proc_ls_prof_R_factor        0.045
_pd_proc_ls_prof_wR_factor       0.059
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_number_parameters     24
_refine_ls_number_reflns         133
_refine_ls_R_Fsqd_factor         0.080
_refine_ls_R_I_factor            0.065
_cod_data_source_file            Acta-Chem-Scand-1993-47-434.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Rietveld refinement using DBW3.2S
space group 74 Imma in non standard Imcm
;
_cod_database_code               1558932
The Structure of Two Solid Zinc Dipicolinate Complexes
Hakansson, Kjell; Lindahl, Martin; Svensson, Goran; Albertsson, Jorgen; Acta Chemica Scandinavica 47 (1993) 449–455; doi:10.3891/acta.chem.scand.47-0449

data_1558933
_publ_section_title
;
 The Structure of Two Solid Zinc Dipicolinate Complexes
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              449
_journal_page_last               455
_journal_paper_doi               10.3891/acta.chem.scand.47-0449
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C14 H20 N2 O15 Zn2'
_chemical_formula_weight         587.13
_chemical_name_common
;
Zinc dipicolinate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 98.61(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.382(2)
_cell_length_b                   27.408(6)
_cell_length_c                   9.709(3)
_cell_volume                     2205.3(10)
_diffrn_ambient_temperature      292
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.303
_exptl_crystal_density_diffrn    1.78
_exptl_crystal_F_000             1192
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_number_reflns         2618
_refine_ls_R_factor_gt           0.037
_refine_ls_wR_factor_gt          0.046
_cod_data_source_file            Acta-Chem-Scand-1993-47-449-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2205.4(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558933
The Structure of Two Solid Zinc Dipicolinate Complexes
Hakansson, Kjell; Lindahl, Martin; Svensson, Goran; Albertsson, Jorgen; Acta Chemica Scandinavica 47 (1993) 449–455; doi:10.3891/acta.chem.scand.47-0449

data_1558934
_publ_section_title
;
 The Structure of Two Solid Zinc Dipicolinate Complexes
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              449
_journal_page_last               455
_journal_paper_doi               10.3891/acta.chem.scand.47-0449
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C14 H14 N2 O11 Zn'
_chemical_formula_weight         451.66
_chemical_name_common
;
Zinc dipicolinate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 116.55(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.062(4)
_cell_length_b                   10.057(5)
_cell_length_c                   13.788(2)
_cell_volume                     1744.3(11)
_diffrn_ambient_temperature      292
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.502
_exptl_crystal_density_diffrn    1.72
_exptl_crystal_F_000             920
_refine_ls_goodness_of_fit_ref   1.61
_refine_ls_number_reflns         1839
_refine_ls_R_factor_gt           0.037
_refine_ls_wR_factor_gt          0.048
_cod_data_source_file            Acta-Chem-Scand-1993-47-449-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1744.3(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558934
X-Ray Structure of a Partially Saturated Pentacyclic Methylene-bridged Isoindolo[2,1-a][3,1]benzoxazinone
Stajer, Geza; Sillanpaa, Reijo; Pihlaja, Kalevi; Acta Chemica Scandinavica 47 (1993) 482–485; doi:10.3891/acta.chem.scand.47-0482

data_1558947
_publ_section_title
;
 X-Ray Structure of a Partially Saturated Pentacyclic Methylene-bridged
 Isoindolo[2,1-a][3,1]benzoxazinone
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              482
_journal_page_last               485
_journal_paper_doi               10.3891/acta.chem.scand.47-0482
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C23 H27 N O2'
_chemical_formula_weight         349.38
_chemical_name_common
;
Pentacyclic Methylene-bridged Isoindolo[2,1-a][3,1]benzoxazinone
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.84(3)
_cell_angle_beta                 108.94(4)
_cell_angle_gamma                91.75(4)
_cell_formula_units_Z            2
_cell_length_a                   9.471(5)
_cell_length_b                   11.851(4)
_cell_length_c                   9.385(4)
_cell_volume                     938.5(8)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.073
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             376
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2072
_refine_ls_R_factor_gt           0.051
_refine_ls_wR_factor_gt          0.054
_cod_data_source_file            Acta-Chem-Scand-1993-47-482.cif
_cod_data_source_block           1
_cod_original_cell_volume        938.4(8)
_cod_database_code               1558947
Hydrothermal synthesis and crystal structure of a mixed-valence pyrochlore-type strontium bismuthate, (Sr0.75Bi0.25)2Bi2O6.83
Saiduzzaman, M.; Hossain, K.M.; Kumada, N.; Yanagida, S.; Takei, T.; Hanada, Y.; Nagao, M.; Azuma, M.; Journal of the Ceramic Society of Japan 128 (2020) 660–663; doi:10.2109/jcersj2.20115

data_1558948
_publ_section_title
;
 Hydrothermal synthesis and crystal structure of a mixed-valence
 pyrochlore-type strontium bismuthate, (Sr0.75Bi0.25)2Bi2O6.83
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              660
_journal_page_last               663
_journal_paper_doi               10.2109/jcersj2.20115
_journal_volume                  128
_journal_year                    2020
_chemical_formula_sum            'Bi2.5 O6.83 Sr1.5'
_chemical_name_common            (Sr0.75Bi0.25)2Bi2O6.83
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   11.0195(2)
_cell_length_b                   11.0195(2)
_cell_length_c                   11.0195(2)
_cell_volume                     1338.09(4)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Sr2Bi2O7.cif
_cod_data_source_block           Sr-bismuthate
_cod_original_cell_volume        1338.090975
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Sr1.5 Bi2.5 O6.83'
_cod_database_code               1558948
Structural Studies of Curcuminoids. VII. Crystal and Molecular Structure of 1,7-diphenyl-4-propenyl-1,6-heptadiene-3,5-dione
Gorbitz, Carl Henrik; Mostad, Arvid; Acta Chemica Scandinavica 47 (1993) 509–513; doi:10.3891/acta.chem.scand.47-0509

data_1558949
_publ_section_title
;
 Structural Studies of Curcuminoids. VII. Crystal and Molecular Structure
 of 1,7-diphenyl-4-propenyl-1,6-heptadiene-3,5-dione
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              509
_journal_page_last               513
_journal_paper_doi               10.3891/acta.chem.scand.47-0509
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C22 H20 O2'
_chemical_formula_weight         316.4
_chemical_name_common
;
1,7-diphenyl-4-propenyl-1,6-heptadiene-3,5-dione
;
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   21.103(4)
_cell_length_b                   11.151(2)
_cell_length_c                   7.374(1)
_cell_volume                     1735.2(5)
_diffrn_ambient_temperature      121
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             672
_refine_ls_goodness_of_fit_ref   2.64
_refine_ls_number_reflns         831
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_gt          0.0348
_cod_data_source_file            Acta-Chem-Scand-1993-47-509.cif
_cod_data_source_block           1
_cod_original_cell_volume        1735.3(5)
_cod_database_code               1558949
Cis‒Trans Influences in Pt Complexes. Crystal Structures of cis-[PtCl2(1,4-thioxane)2] and trans-[PtCl2(1,4-thioxane)2]
Bugarcic, Zivadin; Lovqvist, Karin; Oskarsson, Ake; Acta Chemica Scandinavica 47 (1993) 554–559; doi:10.3891/acta.chem.scand.47-0554

data_1558950
_publ_section_title
;
 Cis--Trans Influences in Pt Complexes. Crystal Structures of
 cis-[PtCl2(1,4-thioxane)2] and trans-[PtCl2(1,4-thioxane)2]
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              554
_journal_page_last               559
_journal_paper_doi               10.3891/acta.chem.scand.47-0554
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C8 H16 Cl2 O2 Pt S2'
_chemical_formula_weight         474.32
_chemical_name_common
;
cis-[PtCl2(1,4-thioxane)2]
;
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 93.33(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.614(2)
_cell_length_b                   11.283(2)
_cell_length_c                   11.015(2)
_cell_volume                     1316.9(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    11.46
_exptl_crystal_density_diffrn    2.39
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_number_reflns         2789
_refine_ls_R_factor_gt           0.057
_refine_ls_wR_factor_gt          0.072
_cod_data_source_file            Acta-Chem-Scand-1993-47-554-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1316.9(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558950
Cis‒Trans Influences in Pt Complexes. Crystal Structures of cis-[PtCl2(1,4-thioxane)2] and trans-[PtCl2(1,4-thioxane)2]
Bugarcic, Zivadin; Lovqvist, Karin; Oskarsson, Ake; Acta Chemica Scandinavica 47 (1993) 554–559; doi:10.3891/acta.chem.scand.47-0554

data_1558951
_publ_section_title
;
 Cis--Trans Influences in Pt Complexes. Crystal Structures of
 cis-[PtCl2(1,4-thioxane)2] and trans-[PtCl2(1,4-thioxane)2]
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              554
_journal_page_last               559
_journal_paper_doi               10.3891/acta.chem.scand.47-0554
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C8 H16 Cl2 O2 Pt S2'
_chemical_formula_weight         474.32
_chemical_name_common
;
trans-[PtCl2(1,4-thioxane)2]
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.959(5)
_cell_length_b                   8.972(1)
_cell_length_c                   18.590(6)
_cell_volume                     1327.5(9)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    11.06
_exptl_crystal_density_diffrn    2.37
_refine_ls_goodness_of_fit_ref   1.22
_refine_ls_number_reflns         1232
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_gt          0.038
_cod_data_source_file            Acta-Chem-Scand-1993-47-554-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1327.5(6)
_cod_database_code               1558951
Chiral Triptycenes Owing their Chirality to Hindered Rotation of a Bridgehead Substituent. Crystal Structure, Chromatographic Enantiomer Resolution, and Circular Dichroism Spectra
Isaksson, Roland; Oki, Michinori; Sandstrom, Jan; Suissa, M. Rachel; Toyota, Shinji; Acta Chemica Scandinavica 47 (1993) 570–576; doi:10.3891/acta.chem.scand.47-0570

data_1558953
_publ_section_title
;
 Chiral Triptycenes Owing their Chirality to Hindered Rotation of a
 Bridgehead Substituent. Crystal Structure, Chromatographic Enantiomer
 Resolution, and Circular Dichroism Spectra
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              570
_journal_page_last               576
_journal_paper_doi               10.3891/acta.chem.scand.47-0570
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C28 H28 O2'
_chemical_formula_weight         396.50
_chemical_name_common
;
Chiral Triptycene
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 113.93(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.673(2)
_cell_length_b                   17.598(3)
_cell_length_c                   11.376(2)
_cell_volume                     2136.0(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.040
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_F_000             848
_refine_ls_goodness_of_fit_ref   2.97
_refine_ls_number_parameters     356
_refine_ls_number_reflns         3402
_refine_ls_R_factor_gt           0.072
_refine_ls_wR_factor_gt          0.052
_cod_data_source_file            Acta-Chem-Scand-1993-47-570.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1558953