<i>catena</i>-Poly[[(dimethylformamide-κ<i>O</i>)cobalt(II)]-bis[μ-(4-nitrophenyl)cyanamido]-κ^2^<i>N</i>^1^:<i>N</i>^3^;κ^2^<i>N</i>^3^:<i>N</i>^1^]
Chiniforoshan, Hossein; Shirinfar, Bahare; Jalilpour, Soghra; Khavasi, Hamid Reza; Acta Crystallographica Section E 66 (2010) m331–; doi:10.1107/S160053681000557X

data_2225249
_publ_section_title
<i>catena</i>-Poly[[(dimethylformamide-\k<i>O</i>)cobalt(II)]-bis[\m-(4-nitrophenyl)cyanamido]-\k^2^<i>N</i>^1^:<i>N</i>^3^;\k^2^<i>N</i>^3^:<i>N</i>^1^]
_journal_coeditor_code           HB5302
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m331
_journal_paper_doi               10.1107/S160053681000557X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C7 H4 N3 O2)2 (C3 H7 N O)]'
_chemical_formula_moiety         'C17 H15 Co N7 O5'
_chemical_formula_sum            'C17 H15 Co N7 O5'
_chemical_formula_weight         456.29
_chemical_name_systematic
;
<i>catena</i>-Poly[[(dimethylformamide-\k<i>O</i>)cobalt(II)]-bis[\m-(4-
nitrophenyl)cyanamido]-
\k^2^<i>N</i>^1^:<i>N</i>^3^;\k^2^<i>N</i>^3^:<i>N</i>^1^]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.151(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.8692(16)
_cell_length_b                   8.8517(6)
_cell_length_c                   9.9827(8)
_cell_measurement_reflns_used    987
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      1.89
_cell_volume                     1902.2(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_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      120(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22258
_diffrn_reflns_theta_full        29.30
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[optical; XRED and XSHAPE (Stoe & Cie, 2005)]
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.695
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+1.1087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                4161
_reflns_number_total             5131
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5302.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225249
_cod_database_fobs_code          2225249