Di-μ-methanolato-κ^4^<i>O</i>:<i>O</i>-bis[bis(3-methyl-5-phenyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)(nitrato-κ<i>O</i>)copper(II)]
Li, Xu-Guang; Gao, Meng-Meng; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m503–; doi:10.1107/S160053681201241X

data_2234468
_publ_section_title
;
 Di-\m-methanolato-\k^4^<i>O</i>:<i>O</i>-bis[bis(3-methyl-5-phenyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)(nitrato-\k<i>O</i>)copper(II)]
;
_journal_coeditor_code           XU5488
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m503
_journal_paper_doi               10.1107/S160053681201241X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (C H3 O)2 (N O3)2 (C10 H10 N2)4]'
_chemical_formula_moiety         'C42 H46 Cu2 N10 O8'
_chemical_formula_sum            'C42 H46 Cu2 N10 O8'
_chemical_formula_weight         945.97
_chemical_name_systematic
;
Di-\m-methanolato-\k^4^<i>O</i>:<i>O</i>-bis[bis(3-methyl-5-phenyl-1<i>H</i>-
pyrazole-\k<i>N</i>^2^)(nitrato-\k<i>O</i>)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.120(2)
_cell_angle_beta                 103.025(2)
_cell_angle_gamma                95.853(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3896(8)
_cell_length_b                   11.2569(11)
_cell_length_c                   12.7200(12)
_cell_measurement_reflns_used    2170
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.4728
_cell_measurement_theta_min      2.5312
_cell_volume                     1106.85(18)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART-1000'
_diffrn_measurement_method       '\w scans'
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6768
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.9046
_exptl_absorpt_correction_T_min  0.8870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4898
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.4958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                3461
_reflns_number_total             4898
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5488.cif
_cod_data_source_block           I
_cod_database_code               2234468
_cod_database_fobs_code          2234468