A novel dinuclear bismuth(III) coordination compound: bis(μ-pyridine-2,6-dicarboxylato)-κ^4^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^:<i>O</i>^6'^;κ^4^<i>O</i>^2^:<i>O</i>^2'^,<i>N</i>,<i>O</i>^6^-bis[(azido-κ<i>N</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bismuth(III)] tetrahydrate
Zhang, Wei; Feng, Yu-Quan; Acta Crystallographica Section C 70 (2014) 562–565; doi:10.1107/S2053229614009863

data_2019545
_publ_section_title
;
 A novel dinuclear bismuth(III) coordination compound:
 bis(\m-pyridine-2,6-dicarboxylato)-\k^4^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^:<i>O</i>^6'^;\k^4^<i>O</i>^2^:<i>O</i>^2'^,<i>N</i>,<i>O</i>^6^-bis[(azido-\k<i>N</i>)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bismuth(III)]
 tetrahydrate
;
_journal_coeditor_code           KU3130
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              562
_journal_page_last               565
_journal_paper_doi               10.1107/S2053229614009863
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Bi (C7 H3 N O4) (N3) (C12 H8 N2)] , 2H2 O'
_chemical_formula_moiety         'C19 H11 Bi N6 O4, 2H2 O'
_chemical_formula_sum            'C19 H15 Bi N6 O6'
_chemical_formula_weight         632.35
_chemical_name_systematic
;Bis(\m-pyridine-2,6-dicarboxylato)-\k^4^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^:<i>O</i>^6'^;\k^4^<i>O</i>^2^:<i>O</i>^2'^,<i>N</i>,<i>O</i>^6^-bis[(azido-\k<i>N</i>)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bismuth(III)]
tetrahydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.280(3)
_cell_length_b                   22.171(10)
_cell_length_c                   24.289(11)
_cell_measurement_reflns_used    4566
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      3.06
_cell_volume                     3920(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20096
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    9.048
_exptl_absorpt_correction_T_max  0.3640
_exptl_absorpt_correction_T_min  0.2927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3843
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          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^)+(0.0182P)^2^+4.6235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                2876
_reflns_number_total             3843
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3130sup1.cf
_cod_data_source_block           I
_cod_depositor_comments
;
          Adding full bibliography for 2019545.cif.

2017-04-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C38 H30 Bi2 N12 O12'
_cod_original_formula_weight         1264.70
_cod_original_formula_moiety         'C38 H22 Bi2 N12 O8, 4H2 O'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_Hall     -P2ac2ab
_cod_database_code               2019545
_cod_database_fobs_code          2019545