Hexa-μ~2~-chlorido-μ~4~-oxido-tetrakis[(3-methyl-5-phenyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)copper(II)]
He, Hongshan; Acta Crystallographica Section E 67 (2011) m140–; doi:10.1107/S1600536810053663

data_2229102
_publ_section_title
;
 Hexa-\m~2~-chlorido-\m~4~-oxido-tetrakis[(3-methyl-5-phenyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)copper(II)]
;
_journal_coeditor_code           IS2649
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m140
_journal_paper_doi               10.1107/S1600536810053663
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu4 Cl6 O (C10 H10 N2)4]'
_chemical_formula_moiety         'C40 H40 Cl6 Cu4 N8 O'
_chemical_formula_sum            'C40 H40 Cl6 Cu4 N8 O'
_chemical_formula_weight         1115.66
_chemical_name_systematic
;
Hexa-\m~2~-chlorido-\m~4~-oxido-tetrakis[(3-methyl-5-phenyl-1<i>H</i>-pyrazole-
\k<i>N</i>^2^)copper(II)]
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.5460(6)
_cell_length_b                   14.5460(6)
_cell_length_c                   11.1686(7)
_cell_measurement_reflns_used    16570
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.3
_cell_volume                     2363.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), WinGX (Farrugia, 1999) and
<i>publCIF</i>
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14047
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.155
_exptl_absorpt_correction_T_max  0.5641
_exptl_absorpt_correction_T_min  0.5641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.562
_refine_ls_extinction_coef       0.0028(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0665
_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^)+(0.0526P)^2^+14.3478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1937
_reflns_number_gt                1184
_reflns_number_total             2072
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2649.cif
_cod_data_source_block           I
_cod_original_cell_volume        2363.1(3)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               2229102
_cod_database_fobs_code          2229102