LMucko/crystallography-open-database huggingface dataset:
Hydrostatic Compression Behavior and High-Pressure Stabilized β-Phase in γ-Based Titanium Aluminide Intermetallics
Liss, Klaus-Dieter; Funakoshi, Ken-Ichi; Dippenaar, Rian; Higo, Yuji; Shiro, Ayumi; Reid, Mark; Suzuki, Hiroshi; Shobu, Takahisa; Akita, Koichi; Metals 6 (2016) 165–; doi:10.3390/met6070165

data_1548618
_publ_section_title
;
 Hydrostatic Compression Behavior and High-Pressure Stabilized \b-Phase in
 \g-Based Titanium Aluminide Intermetallics
;
_journal_issue                   7
_journal_name_full               Metals
_journal_page_first              165
_journal_paper_doi               10.3390/met6070165
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'Al Ti'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.018
_cell_length_b                   3.018
_cell_length_c                   3.018
_cell_measurement_pressure       9600000
_cell_measurement_temperature    1381
_cell_volume                     27.489
_refine_ls_goodness_of_fit_all   0
_refine_ls_R_factor_all          0
_refine_ls_wR_factor_all         0
_cod_data_source_file            TiAl-bO.cif
_cod_data_source_block           0000000
_cod_original_sg_symbol_H-M      Pm-3m
_cod_original_formula_sum        AlTi
_cod_database_code               1548618
Scaffold-switching: An exploration of 5,6-fused bicyclic heteroaromatics systems to afford antituberculosis activity akin to the imidazo[1,2-a]pyridine-3-carboxylates
Garrett C. Moraski; Allen G. Oliver; Lowell D. Markley; Sanghyun Cho; Scott G. Franzblau; Marvin J. Miller; Bioorganic & Medicinal Chemistry Letters 24 (2014) 3493–3498; doi:10.1016/j.bmcl.2014.05.062

data_8000258
_publ_section_title
;
 Scaffold-switching: An exploration of 5,6-fused bicyclic heteroaromatics
 systems to afford antituberculosis activity akin to the
 imidazo[1,2-a]pyridine-3-carboxylates
;
_journal_name_full               'Bioorganic & Medicinal Chemistry Letters'
_journal_page_first              3493
_journal_page_last               3498
_journal_paper_doi               10.1016/j.bmcl.2014.05.062
_journal_volume                  24
_journal_year                    2014
_chemical_formula_sum            'C17 H17 N3 O'
_chemical_formula_weight         279.34
_chemical_name_common
;
N-Benzyl-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide (1)
;
_space_group_IT_number           2
_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                94.372(5)
_cell_angle_beta                 93.841(6)
_cell_angle_gamma                93.639(5)
_cell_formula_units_Z            4
_cell_length_a                   4.8686(4)
_cell_length_b                   15.1351(13)
_cell_length_c                   19.0283(18)
_cell_volume                     1391.6(2)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.679
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             592
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4772
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1818
_cod_data_source_file            Bioorg-Med-Chem-Lett-2014-24-3493-3498-1.cif
_cod_data_source_block           1
_cod_database_code               8000258
Scaffold-switching: An exploration of 5,6-fused bicyclic heteroaromatics systems to afford antituberculosis activity akin to the imidazo[1,2-a]pyridine-3-carboxylates
Garrett C. Moraski; Allen G. Oliver; Lowell D. Markley; Sanghyun Cho; Scott G. Franzblau; Marvin J. Miller; Bioorganic & Medicinal Chemistry Letters 24 (2014) 3493–3498; doi:10.1016/j.bmcl.2014.05.062

data_8000259
_publ_section_title
;
 Scaffold-switching: An exploration of 5,6-fused bicyclic heteroaromatics
 systems to afford antituberculosis activity akin to the
 imidazo[1,2-a]pyridine-3-carboxylates
;
_journal_name_full               'Bioorganic & Medicinal Chemistry Letters'
_journal_page_first              3493
_journal_page_last               3498
_journal_paper_doi               10.1016/j.bmcl.2014.05.062
_journal_volume                  24
_journal_year                    2014
_chemical_formula_sum            'C16 H16 N4 O'
_chemical_formula_weight         280.33
_chemical_name_common
;
N-Benzyl-2,6-dimethylimidazo[1,2-b]pyridazine-3-carboxamide
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 106.2760(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.3005(8)
_cell_length_b                   6.6121(5)
_cell_length_c                   11.8267(10)
_cell_volume                     698.14(10)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.087
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             296
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1540
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1306
_cod_data_source_file            Bioorg-Med-Chem-Lett-2014-24-3493-3498-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               8000259
Scaffold-switching: An exploration of 5,6-fused bicyclic heteroaromatics systems to afford antituberculosis activity akin to the imidazo[1,2-a]pyridine-3-carboxylates
Garrett C. Moraski; Allen G. Oliver; Lowell D. Markley; Sanghyun Cho; Scott G. Franzblau; Marvin J. Miller; Bioorganic & Medicinal Chemistry Letters 24 (2014) 3493–3498; doi:10.1016/j.bmcl.2014.05.062

data_8000260
_publ_section_title
;
 Scaffold-switching: An exploration of 5,6-fused bicyclic heteroaromatics
 systems to afford antituberculosis activity akin to the
 imidazo[1,2-a]pyridine-3-carboxylates
;
_journal_name_full               'Bioorganic & Medicinal Chemistry Letters'
_journal_page_first              3493
_journal_page_last               3498
_journal_paper_doi               10.1016/j.bmcl.2014.05.062
_journal_volume                  24
_journal_year                    2014
_chemical_formula_sum            'C18 H18 N2 O'
_chemical_formula_weight         278.34
_chemical_name_common
;
N-Benzyl-2,6-dimethyl-1H-indole-3-carboxamide
;
_space_group_IT_number           14
_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                 98.639(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   4.7830(3)
_cell_length_b                   25.5753(15)
_cell_length_c                   11.9469(7)
_cell_volume                     1444.84(15)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.631
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             592
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2700
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1083
_cod_data_source_file            Bioorg-Med-Chem-Lett-2014-24-3493-3498-3.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8000260
Scaffold-switching: An exploration of 5,6-fused bicyclic heteroaromatics systems to afford antituberculosis activity akin to the imidazo[1,2-a]pyridine-3-carboxylates
Garrett C. Moraski; Allen G. Oliver; Lowell D. Markley; Sanghyun Cho; Scott G. Franzblau; Marvin J. Miller; Bioorganic & Medicinal Chemistry Letters 24 (2014) 3493–3498; doi:10.1016/j.bmcl.2014.05.062

data_8000261
_publ_section_title
;
 Scaffold-switching: An exploration of 5,6-fused bicyclic heteroaromatics
 systems to afford antituberculosis activity akin to the
 imidazo[1,2-a]pyridine-3-carboxylates
;
_journal_name_full               'Bioorganic & Medicinal Chemistry Letters'
_journal_page_first              3493
_journal_page_last               3498
_journal_paper_doi               10.1016/j.bmcl.2014.05.062
_journal_volume                  24
_journal_year                    2014
_chemical_formula_sum            'C16 H15 N3 O'
_chemical_formula_weight         265.31
_chemical_name_common
;
N-Benzyl-6-methyl-2H-indazole-3-carboxamide
;
_space_group_IT_number           2
_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                109.4990(10)
_cell_angle_beta                 93.229(2)
_cell_angle_gamma                94.402(2)
_cell_formula_units_Z            4
_cell_length_a                   5.9164(2)
_cell_length_b                   13.0740(3)
_cell_length_c                   18.5711(5)
_cell_volume                     1344.97(7)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.675
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             560
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4740
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1084
_cod_data_source_file            Bioorg-Med-Chem-Lett-2014-24-3493-3498-4.cif
_cod_data_source_block           4
_cod_database_code               8000261
Scaffold-switching: An exploration of 5,6-fused bicyclic heteroaromatics systems to afford antituberculosis activity akin to the imidazo[1,2-a]pyridine-3-carboxylates
Garrett C. Moraski; Allen G. Oliver; Lowell D. Markley; Sanghyun Cho; Scott G. Franzblau; Marvin J. Miller; Bioorganic & Medicinal Chemistry Letters 24 (2014) 3493–3498; doi:10.1016/j.bmcl.2014.05.062

data_8000262
_publ_section_title
;
 Scaffold-switching: An exploration of 5,6-fused bicyclic heteroaromatics
 systems to afford antituberculosis activity akin to the
 imidazo[1,2-a]pyridine-3-carboxylates
;
_journal_name_full               'Bioorganic & Medicinal Chemistry Letters'
_journal_page_first              3493
_journal_page_last               3498
_journal_paper_doi               10.1016/j.bmcl.2014.05.062
_journal_volume                  24
_journal_year                    2014
_chemical_formula_sum            'C15 H14 N4 O'
_chemical_formula_weight         266.30
_chemical_name_common
;
N-Benzyl-7-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
;
_space_group_IT_number           14
_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                 91.411(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.772(3)
_cell_length_b                   5.8461(19)
_cell_length_c                   22.078(7)
_cell_volume                     1260.9(7)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.093
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             560
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2479
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1588
_cod_data_source_file            Bioorg-Med-Chem-Lett-2014-24-3493-3498-5.cif
_cod_data_source_block           5
_cod_original_cell_volume        1260.8(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8000262
Scaffold-switching: An exploration of 5,6-fused bicyclic heteroaromatics systems to afford antituberculosis activity akin to the imidazo[1,2-a]pyridine-3-carboxylates
Garrett C. Moraski; Allen G. Oliver; Lowell D. Markley; Sanghyun Cho; Scott G. Franzblau; Marvin J. Miller; Bioorganic & Medicinal Chemistry Letters 24 (2014) 3493–3498; doi:10.1016/j.bmcl.2014.05.062

data_8000263
_publ_section_title
;
 Scaffold-switching: An exploration of 5,6-fused bicyclic heteroaromatics
 systems to afford antituberculosis activity akin to the
 imidazo[1,2-a]pyridine-3-carboxylates
;
_journal_name_full               'Bioorganic & Medicinal Chemistry Letters'
_journal_page_first              3493
_journal_page_last               3498
_journal_paper_doi               10.1016/j.bmcl.2014.05.062
_journal_volume                  24
_journal_year                    2014
_chemical_formula_sum            'C15 H15 N5 O'
_chemical_formula_weight         281.32
_chemical_name_common
;
N-Benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 129.107(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   20.3189(11)
_cell_length_b                   10.8268(5)
_cell_length_c                   15.6023(9)
_cell_volume                     2663.4(3)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.759
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             1184
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2427
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0904
_cod_data_source_file            Bioorg-Med-Chem-Lett-2014-24-3493-3498-6.cif
_cod_data_source_block           6
_cod_original_cell_volume        2663.4(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8000263
Scaffold-switching: An exploration of 5,6-fused bicyclic heteroaromatics systems to afford antituberculosis activity akin to the imidazo[1,2-a]pyridine-3-carboxylates
Garrett C. Moraski; Allen G. Oliver; Lowell D. Markley; Sanghyun Cho; Scott G. Franzblau; Marvin J. Miller; Bioorganic & Medicinal Chemistry Letters 24 (2014) 3493–3498; doi:10.1016/j.bmcl.2014.05.062

data_8000264
_publ_section_title
;
 Scaffold-switching: An exploration of 5,6-fused bicyclic heteroaromatics
 systems to afford antituberculosis activity akin to the
 imidazo[1,2-a]pyridine-3-carboxylates
;
_journal_name_full               'Bioorganic & Medicinal Chemistry Letters'
_journal_page_first              3493
_journal_page_last               3498
_journal_paper_doi               10.1016/j.bmcl.2014.05.062
_journal_volume                  24
_journal_year                    2014
_chemical_formula_sum            'C17 H17 N3 O'
_chemical_formula_weight         279.34
_chemical_name_common
;
N-Benzyl-3,7-dimethylimidazo[1,2-a]pyridine-2-carboxamide
;
_space_group_IT_number           14
_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                 100.934(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.9379(3)
_cell_length_b                   19.6844(9)
_cell_length_c                   9.5568(4)
_cell_volume                     1466.17(11)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.645
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             592
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2749
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0978
_cod_data_source_file            Bioorg-Med-Chem-Lett-2014-24-3493-3498-7.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8000264
A neutron diffraction study on ceria - neodia solid solutions
Chakraborty, K. R.; Krishna, P. S. R.; Chavan, S. V.; Tyagi, A. K.; Powder Diffraction 21 (2006) 36–39; doi:

data_1548619
_publ_section_title
;
 A neutron diffraction study on ceria - neodia solid solutions
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              36
_journal_page_last               39
_journal_volume                  21
_journal_year                    2006
_chemical_formula_structural     '(Ce0.5 Nd0.5) O1.75'
_chemical_formula_sum            'Ce0.5 Nd0.5 O1.75'
_chemical_name_systematic
;
Cerium(IV) Neodymium Oxide (0.5/0.5/1.75)
;
_space_group_IT_number           206
_symmetry_Int_Tables_number      206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            32
_cell_length_a                   11.00425(28)
_cell_length_b                   11.00425(28)
_cell_length_c                   11.00425(28)
_cell_volume                     1332.54(6)
_cod_data_source_file            Ce0_5Nd0_5O1_75_Ia_3_Chakraborty.cif
_cod_data_source_block
/var/www/html/cod/tmp/uploads/1515360247.0853-F2CE63BBFA273D48.cif
_cod_original_cell_volume        1332.54
_cod_database_code               1548619
Discovery of a Novel Fluorescent Probe for the Sensitive Detection of beta-Amyloid Deposits
Wenming Ren; Mingming Xu; Steven H. Liang; Huaijiang Xiang; Li Tang; Minkui Zhang; Dejun Ding; Xin Li; Haiyan Zhang; Youhong Hu; Biosensors and Bioelectronics 75 (2016) 136–141; doi:10.1016/j.bios.2015.08.030

data_1548641
_publ_section_title
;
 Discovery of a Novel Fluorescent Probe for the Sensitive Detection of
 beta-Amyloid Deposits
;
_journal_name_full               'Biosensors and Bioelectronics'
_journal_page_first              136
_journal_page_last               141
_journal_paper_doi               10.1016/j.bios.2015.08.030
_journal_volume                  75
_journal_year                    2016
_chemical_formula_sum            'C23 H28 B F2 N3'
_chemical_formula_weight         395.29
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            16
_cell_length_a                   21.107(6)
_cell_length_b                   50.004(10)
_cell_length_c                   7.9376(17)
_cell_volume                     8378(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             3360
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3445
_refine_ls_R_factor_gt           0.060
_refine_ls_wR_factor_gt          0.135
_cod_data_source_file            Biosens-Bioelectron-2016-75-136-141.cif
_cod_data_source_block           1
_cod_database_code               1548641
Determination of the crystal-structure of triple magnesium-calcium-sodium orthophosphate Mg21Ca4Na4(PO4)18
Domanskii, A.I.; Smolin, Y.I.; Shepelev, Y.F.; Majling, J.; To be published  () –; doi:

data_3000164
_publ_section_title
;
 Determination of the crystal-structure of triple magnesium-calcium-sodium
 orthophosphate Mg21Ca4Na4(PO4)18
;
_journal_name_full               'To be published'
_chemical_formula_sum            'Ca4 Mg21 Na4 O72 P18'
_chemical_name_mineral           'magnesium-calcium-sodium ortho-phosphate'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   1.4974
_cell_length_b                   1.4974
_cell_length_c                   4.274
_cell_volume                     8.299
_cod_database_code               3000164
_cod_hold_until_date             2018-06-09
?
Roszak; Katrusiak, Andrzej; To be published  () –; doi:

data_3000165
_publ_section_title
;
 ?
;
_journal_name_full               'To be published'
_chemical_formula_sum            'C9 H10 Br N O2'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.318(2)
_cell_angle_beta                 110.679(2)
_cell_angle_gamma                92.541(2)
_cell_length_a                   7.3480(2)
_cell_length_b                   7.6000(2)
_cell_length_c                   10.0689(3)
_cell_measurement_temperature    296(2)
_cell_volume                     484.32(3)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0597
_cod_database_code               3000165
_cod_hold_until_date             2018-06-10