Chloridobis(1,10-phenanthroline)zinc(II) tetrachlorido(1,10-phenanthroline)bismuthate(III) monohydrate
Song, Chunlei; Chai, Wenxiang; Song, Li; Yang, Yunyun; Lin, Jian; Acta Crystallographica Section E 67 (2011) m109–m110; doi:10.1107/S1600536810052682

data_2228642
_publ_section_title
;
 Chloridobis(1,10-phenanthroline)zinc(II)
 tetrachlorido(1,10-phenanthroline)bismuthate(III) monohydrate
;
_journal_coeditor_code           BG2383
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m109
_journal_page_last               m110
_journal_paper_doi               10.1107/S1600536810052682
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Zn Cl (C12 H8 N2)2] [Bi Cl4 (C12 H8 N2)], H2 O'
_chemical_formula_moiety
'C24 H16 Cl N4 Zn +, C12 H8 Bi Cl4 N2 -, H2 O'
_chemical_formula_sum            'C36 H26 Bi Cl5 N6 O Zn'
_chemical_formula_weight         1010.25
_chemical_name_systematic
;
Chloridobis(1,10-phenanthroline)zinc(II)
tetrachlorido(1,10-phenanthroline)bismuthate(III)
monohydrate
;
_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
_cell_angle_alpha                86.848(7)
_cell_angle_beta                 74.660(5)
_cell_angle_gamma                80.692(7)
_cell_formula_units_Z            2
_cell_length_a                   9.748(2)
_cell_length_b                   13.694(4)
_cell_length_c                   14.249(4)
_cell_measurement_reflns_used    5205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0994
_cell_volume                     1810.0(8)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0118
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13923
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    5.926
_exptl_absorpt_correction_T_max  0.2694
_exptl_absorpt_correction_T_min  0.2003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.761
_refine_diff_density_min         -1.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.8909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                7571
_reflns_number_total             8140
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2383.cif
_cod_data_source_block           I
_cod_database_code               2228642
_cod_database_fobs_code          2228642