Chlorido(di-2-pyridylamine-κ^2^<i>N</i>,<i>N</i>')(4-nitrobenzoato-κ^2^<i>O</i>,<i>O</i>')copper(II)
Okabe, Nobuo; Tsuji, Akio; Yodoshi, Masahiro; Acta Crystallographica Section E 63 (2007) m2162–m2162; doi:10.1107/S1600536807033776

data_2214877
_publ_section_title
Chlorido(di-2-pyridylamine-\k^2^<i>N</i>,<i>N</i>')(4-nitrobenzoato-\k^2^<i>O</i>,<i>O</i>')copper(II)
_journal_coeditor_code           TK2180
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2162
_journal_page_last               m2162
_journal_paper_doi               10.1107/S1600536807033776
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C7 H4 N O4) Cl (C10 H9 N3)]'
_chemical_formula_moiety         'C17 H13 Cl Cu N4 O4'
_chemical_formula_sum            'C17 H13 Cl Cu N4 O4'
_chemical_formula_weight         436.31
_chemical_name_systematic
;
Chlorido(di-2-pyridylamine-\k^2^N,N')(4-nitrobenzoato-\k^2^O,O')copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.67(3)
_cell_angle_beta                 105.34(3)
_cell_angle_gamma                96.72(4)
_cell_formula_units_Z            2
_cell_length_a                   8.870(10)
_cell_length_b                   9.085(8)
_cell_length_c                   11.230(10)
_cell_measurement_reflns_used    7938
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     836.6(14)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2005) and CRYSTALS (Betteridge <i>et
al.</i>,  2003)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.9888
_diffrn_measured_fraction_theta_max 0.9888
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8197
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3794
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.02P)^2^+1.3275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                3552
_reflns_number_total             3794
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk2180.cif
_cod_data_source_block           I
_cod_database_code               2214877