Synthesis, crystal structure and biological properties of a bismuth(III) Schiff-base complex
Li, Chuan-Hua; Jiang, Jian-Hong; Li, Xu; Tao, Li-Ming; Xiao, Sheng-Xiong; Gu, Hui-Wen; Zhang, Hui; Jiang, Chao; Xie, Jin-Qi; Peng, Meng-Na; Pan, Lan-Lan; Xia, Xian-Ming; Li, Qiang-Guo; RSC Adv.  (2015) –; doi:10.1039/C5RA19370B

data_7223057
_publ_section_title
;
 Synthesis, crystal structure and biological properties of a bismuth(III)
 Schiff-base complex
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA19370B
_journal_year                    2015
_chemical_formula_sum            'C56 H61 Bi9 N11 O43.5'
_chemical_formula_weight         3464.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-09-17 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                80.769(2)
_cell_angle_beta                 84.451(2)
_cell_angle_gamma                71.208(2)
_cell_formula_units_Z            2
_cell_length_a                   14.9741(15)
_cell_length_b                   16.8900(17)
_cell_length_c                   18.5248(19)
_cell_measurement_reflns_used    6266
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.21
_cell_volume                     4372.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30783
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    18.135
_exptl_absorpt_correction_T_max  0.1388
_exptl_absorpt_correction_T_min  0.0682
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3138
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         5.010
_refine_diff_density_min         -4.442
_refine_diff_density_rms         0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         14938
_refine_ls_number_restraints     2433
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.1426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                11060
_reflns_number_total             14938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra19370b2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C56 H61 Bi9 N11 O43.50'
_cod_database_code               7223057