<i>catena</i>-Poly[[(dimethylformamide-κ<i>O</i>)copper(II)]-bis(μ-4-nitrophenylcyanamido-κ^2^<i>N</i>^1^:<i>N</i>^3^)]
Chiniforoshan, Hossein; Jalilpour, Soghra; Shirinfar, Bahare; Khavasi, Hamid Reza; Acta Crystallographica Section E 65 (2009) m386–; doi:10.1107/S160053680900796X

data_2221278
_publ_section_title
<i>catena</i>-Poly[[(dimethylformamide-\k<i>O</i>)copper(II)]-bis(\m-4-nitrophenylcyanamido-\k^2^<i>N</i>^1^:<i>N</i>^3^)]
_journal_coeditor_code           BQ2120
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m386
_journal_paper_doi               10.1107/S160053680900796X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C7 H4 N3 O2)2 (C3 H7 N O)]'
_chemical_formula_moiety         'C17 H15 Cu N7 O5'
_chemical_formula_sum            'C17 H15 Cu N7 O5'
_chemical_formula_weight         460.91
_chemical_name_systematic
;
<i>catena</i>-Poly[[(dimethylformamide-\k<i>O</i>)copper(II)]-
bis(\m-4-nitrophenylcyanamido-\k^2^<i>N</i>^1^:<i>N</i>^3^)]
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.746(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.5103(12)
_cell_length_b                   8.7883(5)
_cell_length_c                   9.9195(5)
_cell_measurement_reflns_used    1359
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      3.02
_cell_volume                     1835.91(18)
_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 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13057
_diffrn_reflns_theta_full        29.28
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.906
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.051P)^2^+0.8628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                4496
_reflns_number_total             4874
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2120.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        1835.91(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H15 Cu1 N7 O5'
_cod_database_code               2221278
_cod_database_fobs_code          2221278