(<i>N</i>,<i>N</i>-Dimethylformamide-κ<i>O</i>)bis(3-hydroxypicolinato-κ^2^<i>N</i>,<i>O</i>^2^)phenylbismuth(III)
Stavila, Vitalie; Whitmire, Kenton H.; Acta Crystallographica Section E 66 (2010) m1547–m1548; doi:10.1107/S1600536810044235

data_2228559
_publ_section_title
;
 (<i>N</i>,<i>N</i>-Dimethylformamide-\k<i>O</i>)bis(3-hydroxypicolinato-\k^2^<i>N</i>,<i>O</i>^2^)phenylbismuth(III)
;
_journal_coeditor_code           SJ5046
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1547
_journal_page_last               m1548
_journal_paper_doi               10.1107/S1600536810044235
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Bi (C6 H5) (C6 H4 N O3)2 (C3 H7 N O)]'
_chemical_formula_moiety         'C21 H20 Bi N3 O7'
_chemical_formula_sum            'C21 H20 Bi N3 O7'
_chemical_formula_weight         635.38
_chemical_name_systematic
;
(<i>N</i>,<i>N</i>-Dimethylformamide-\k<i>O</i>)bis(3-hydroxypicolinato-
\k^2^<i>N</i>,<i>O</i>^2^)phenylbismuth(III)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2377(16)
_cell_length_b                   21.989(4)
_cell_length_c                   12.380(3)
_cell_measurement_reflns_used    7774
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.51
_cell_volume                     2173.6(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w 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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15126
_diffrn_reflns_theta_full        24.81
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.160
_exptl_absorpt_correction_T_max  0.450
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.942
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3669
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+1.6444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                3314
_reflns_number_total             3669
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5046.cif
_cod_data_source_block           I
_cod_original_cell_volume        2173.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228559
_cod_database_fobs_code          2228559