Crystal structure of poly[bis(μ-2-amino-4,5-dicyanoimidazolato-κ^2^<i>N</i>^1^:<i>N</i>^3^)-<i>trans</i>-bis(<i>N</i>,<i>N</i>'-dimethylformamide-κ<i>O</i>)cadmium]
Zhu, Jin-Li; Jiang, Guo -Qing; Guo, Xiao-Qing; Tang, Yan-Feng; Wang, Miao; Acta Crystallographica Section E 71 (2015) 1022–1025; doi:10.1107/S2056989015014516

data_2240999
_publ_section_title
;
 Crystal structure of
 poly[bis(\m-2-amino-4,5-dicyanoimidazolato-\k^2^<i>N</i>^1^:<i>N</i>^3^)-<i>trans</i>-bis(<i>N</i>,<i>N</i>'-dimethylformamide-\k<i>O</i>)cadmium]
;
_journal_coeditor_code           WM5187
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1022
_journal_page_last               1025
_journal_paper_doi               10.1107/S2056989015014516
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd (C5 H2 N5)2 (C3 H7 N O)2]'
_chemical_formula_moiety         'C16 H18 Cd N12 O2'
_chemical_formula_sum            'C16 H18 Cd N12 O2'
_chemical_formula_weight         522.83
_chemical_name_systematic
Poly[bis(\m-2-amino-4,5-dicyanoimidazolato-\k^2^<i>N</i>^1^:<i>N</i>^3^)-<i>trans</i>-bis(<i>N</i>,<i>N</i>'-dimethylformamide-\k<i>O</i>)cadmium]
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8438(2)
_cell_length_b                   9.1897(2)
_cell_length_c                   22.8948(4)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.530
_cell_measurement_theta_min      3.52
_cell_volume                     2071.10(7)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008), Mercury (Macrae <i>et al.</i> (2006)
and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9497
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.712
_refine_diff_density_min         -0.655
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+4.1090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                1741
_reflns_number_total             2386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm5187sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2n 2ab '
_cod_original_sg_symbol_H-M      'P b c n  '
_cod_database_code               2240999
_cod_database_fobs_code          2240999