Di-μ-iodo-bis{[1,1'-methylenebis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)]copper(I)}
Xu, Ying; Li, Hong-Xi; Zhang, Wen-Hua; Zhang, Yong; Lang, Jian-Ping; Acta Crystallographica Section C 61 (2005) m4–m6; doi:10.1107/S0108270104028379

data_2014621
_publ_section_title
Di-\m-iodo-bis{[1,1'-methylenebis(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)]copper(I)}
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m4
_journal_page_last               m6
_journal_paper_doi               10.1107/S0108270104028379
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 I2 (C11 H16 N4)2]'
_chemical_formula_moiety         'C22 H32 Cu2 I2 N8'
_chemical_formula_sum            'C22 H32 Cu2 I2 N8'
_chemical_formula_weight         789.44
_chemical_name_systematic
;
Di-\m-iodo-bis{[1,1'-methylenebis(3,5-dimethyl-4H-pyrazole)]copper(I)}
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 112.249(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.924(5)
_cell_length_b                   11.702(3)
_cell_length_c                   14.339(4)
_cell_measurement_reflns_used    5625
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2783.6(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \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  0.041
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15314
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.772
_exptl_absorpt_correction_T_max  0.8952
_exptl_absorpt_correction_T_min  0.3974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0416
_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^)+(0.026P)^2^+13.432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                2742
_reflns_number_total             3187
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1589.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014621
_cod_database_fobs_code          2014621