Novel bismuth compounds: synthesis, characterization and biological activity against human adenocarcinoma cells
Arda, M.; Ozturk, I. I.; Banti, C. N.; Kourkoumelis, N.; Manoli, M.; Tasiopoulos, A. J.; Hadjikakou, S. K.; RSC Adv. 6 (2016) 29026–; doi:10.1039/C6RA01181K

data_7224672
_publ_section_title
;
 Novel bismuth compounds: synthesis, characterization and biological
 activity against human adenocarcinoma cells
;
_journal_issue                   35
_journal_name_full               'RSC Adv.'
_journal_page_first              29026
_journal_paper_doi               10.1039/C6RA01181K
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C5 H10 Bi Br2 N S2'
_chemical_formula_sum            'C5 H10 Bi Br2 N S2'
_chemical_formula_weight         517.06
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-03 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.716(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0768(6)
_cell_length_b                   14.7660(9)
_cell_length_c                   7.8460(5)
_cell_measurement_reflns_used    2158
_cell_measurement_temperature    100.30(10)
_cell_measurement_theta_max      28.7570
_cell_measurement_theta_min      3.5010
_cell_volume                     1166.91(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4395
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    22.263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangles
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.045
_refine_diff_density_min         -2.769
_refine_diff_density_rms         0.486
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2049
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+3.4155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                1692
_reflns_number_total             2049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra01181k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7224672