<i>catena</i>-Poly[[bis(dimethylformamide-κ<i>O</i>)cadmium]-bis(μ-4-nitrophenylcyanamido-κ^2^<i>N</i>^1^:<i>N</i>^3^)]
Chiniforoshan, Hossein; Jazestani, Mehdi; Notash, Behrouz; Acta Crystallographica Section E 68 (2012) m232–; doi:10.1107/S1600536812001924

data_2233873
_publ_section_title
;
 <i>catena</i>-Poly[[bis(dimethylformamide-\k<i>O</i>)cadmium]-bis(\m-4-nitrophenylcyanamido-\k^2^<i>N</i>^1^:<i>N</i>^3^)]
;
_journal_coeditor_code           HY2496
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m232
_journal_paper_doi               10.1107/S1600536812001924
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C7 H4 N3 O2)2 (C3 H7 N O)2]'
_chemical_formula_moiety         'C20 H22 Cd N8 O6'
_chemical_formula_sum            'C20 H22 Cd N8 O6'
_chemical_formula_weight         582.87
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(dimethylformamide-\k<i>O</i>)cadmium]-bis(\m-4-
nitrophenylcyanamido-\k^2^<i>N</i>^1^:<i>N</i>^3^)]
;
_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                67.44(3)
_cell_angle_beta                 81.93(3)
_cell_angle_gamma                84.28(3)
_cell_formula_units_Z            1
_cell_length_a                   5.6070(11)
_cell_length_b                   9.811(2)
_cell_length_c                   11.679(2)
_cell_measurement_reflns_used    3150
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.25
_cell_volume                     586.7(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       '\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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6589
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.885
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0672P)^2^+0.3080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                3038
_reflns_number_total             3150
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2496.cif
_cod_data_source_block           I
_cod_database_code               2233873
_cod_database_fobs_code          2233873