Crystal structure of <i>meso</i>-di-μ-chlorido-bis[bis(2,2'-bipyridine)cadmium] bis(1,1,3,3-tetracyano-2-ethoxypropenide) 0.81-hydrate
Setifi, Fatima; Morgenstern, Bernd; Hegetschweiler, Kaspar; Setifi, Zouaoui; Touzani, Rachid; Glidewell, Christopher; Acta Crystallographica Section E 73 (2017) 48–52; doi:10.1107/S205698901601971X

data_2241980
_publ_section_title
;
 Crystal structure of
 <i>meso</i>-di-\m-chlorido-bis[bis(2,2'-bipyridine)cadmium]
 bis(1,1,3,3-tetracyano-2-ethoxypropenide) 0.81-hydrate
;
_journal_coeditor_code           WM5346
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              48
_journal_page_last               52
_journal_paper_doi               10.1107/S205698901601971X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Cd2 Cl2 (C10 H8 N2)4] (C9 H5 N4 O)2, 0.806H2 O'
_chemical_formula_moiety
'C40 H32 Cd2 Cl2 N8 2+, 2(C9 H5 N4 O -), 0.806(H2 O)'
_chemical_formula_sum            'C58 H43.62 Cd2 Cl2 N16 O2.81'
_chemical_formula_weight         1305.29
_chemical_name_systematic
;
<i>meso</i>-Di-\m-chlorido-bis[bis(2,2'-bipyridine)cadmium]
bis(1,1,3,3-tetracyano-2-ethoxypropenide) 0.81-hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 104.395(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.425(5)
_cell_length_b                   13.912(5)
_cell_length_c                   17.382(5)
_cell_measurement_reflns_used    13115
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.352
_cell_measurement_theta_min      1.692
_cell_volume                     2910.3(18)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL-2014 and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44121
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.550
_diffrn_reflns_theta_min         2.737
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.536
_refine_diff_density_min         -0.791
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         11429
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+2.0973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                8506
_reflns_number_total             11429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5346sup1.cif
_cod_data_source_block           I
_cod_database_code               2241980
_shelx_estimated_absorpt_t_min   0.638
_shelx_estimated_absorpt_t_max   0.851
_shelx_hkl_checksum              47952
_shelx_res_checksum              76059
_shelxl_version_number           2.014
_cod_database_fobs_code 2241980