Di-μ-methoxido-κ^4^<i>O</i>:<i>O</i>-bis[bis(3-methyl-5-phenyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)copper(II)] bis(perchlorate)
He, Hongshan; Sykes, Andrew G.; Acta Crystallographica Section E 63 (2007) m2448–m2448; doi:10.1107/S1600536807042079

data_2215655
_publ_section_title
;Di-\m-methoxido-\k^4^<i>O</i>:<i>O</i>-bis[bis(3-methyl-5-phenyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)copper(II)]
 bis(perchlorate)
;
_journal_coeditor_code           SJ2335
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2448
_journal_page_last               m2448
_journal_paper_doi               10.1107/S1600536807042079
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C H3 O)2 (C40 H40 N8)] (Cl O4)2'
_chemical_formula_moiety         'C42 H46 Cu2 N8 O2 2+ , 2Cl O4 -'
_chemical_formula_sum            'C42 H46 Cl2 Cu2 N8 O10'
_chemical_formula_weight         1020.85
_chemical_name_systematic
;
Di-\m-methoxido-\k^4^O:O-bis[bis(3-methyl-5-phenyl-1H-pyrazole-
\kN^2^)copper(II)] bis(perchlorate)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8398(12)
_cell_length_b                   17.4607(16)
_cell_length_c                   20.3779(18)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      0.992
_cell_volume                     4872.6(8)
_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, 1997b) and publCIF (Version 1.0_c; Westrip,
2007)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48197
_diffrn_reflns_theta_full        25.52
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.8939
_exptl_absorpt_correction_T_min  0.8592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         9045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0637P)^2^+2.32P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                5370
_reflns_number_total             9045
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2335.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215655
_cod_database_fobs_code          2215655