Bis(2,2'-bipyridine)(5,5'-iminoditetrazolato)cadmium(II) 2,2'-bipyridine hemisolvate monohydrate
Lin, Jiao-Min; Guan, Yang-Fan; Dong, Wen; Acta Crystallographica Section E 64 (2008) m238–m238; doi:10.1107/S1600536807066846

data_2216925
_publ_section_title
;
 Bis(2,2'-bipyridine)(5,5'-iminoditetrazolato)cadmium(II)
 2,2'-bipyridine hemisolvate monohydrate
;
_journal_coeditor_code           BQ2057
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m238
_journal_page_last               m238
_journal_paper_doi               10.1107/S1600536807066846
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '2[Cd (C2 H N9) (C10 H8 N2)2], C10 H8 N2, H2 O'
_chemical_formula_moiety         '2(C22 H17 Cd1 N13), C10 H8 N2, 2(H2 O)'
_chemical_formula_sum            'C54 H46 Cd2 N28 O2'
_chemical_formula_weight         1344.00
_chemical_name_systematic
;
Bis(2,2'-bipyridine)(5,5'-iminoditetrazolato)cadmium(II)
2,2'-bipyridine hemisolvate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.073(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.1919(12)
_cell_length_b                   11.2383(9)
_cell_length_c                   17.5759(14)
_cell_measurement_reflns_used    6569
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.994
_cell_measurement_theta_min      27.490
_cell_volume                     2883.5(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41852
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.296
_refine_ls_extinction_coef       0.00357(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0274P)^2^+0.9028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                5669
_reflns_number_total             6569
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2057.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_moiety     'C22 H17 Cd1 N13, 0.5(C10 H8 N2), H2 O'
_cod_original_formula_iupac
'[Cd (C2 H N9) (C10 H8 N2)2], 0.5C10 H8 N2, H2 O'
_cod_original_formula_sum        'C27 H23 Cd N14 O'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     672.00
_cod_database_code               2216925
_cod_database_fobs_code          2216925