Bis[2-(4,6-diphenyl-2-pyridyl)pyridine-κ^2^<i>N</i>,<i>N</i>]copper(I) perchlorate dichloromethane solvate
Wei, Qiao-Hua; Yin, Gang-Qiang; Chen, Zhong-Ning; Acta Crystallographica Section E 61 (2005) m117–m118; doi:10.1107/S1600536804032064

data_2204969
_publ_section_title
;
 Bis[2-(4,6-diphenyl-2-pyridyl)pyridine-\k^2^<i>N</i>,<i>N</i>]copper(I)
 perchlorate dichloromethane solvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m117
_journal_page_last               m118
_journal_paper_doi               10.1107/S1600536804032064
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C22 H16 N2)2] Cl O4, C H2 Cl2'
_chemical_formula_moiety         'C44 H32 Cu N4 +, Cl O4 -, C H2 Cl2'
_chemical_formula_sum            'C45 H34 Cl3 Cu N4 O4'
_chemical_formula_weight         864.65
_chemical_name_systematic
;
Bis[2-(4,6-diphenyl-2-pyridyl)pyridine-\k^2^N,N]copper(I) perchlorate
dichloromethane solvate
;
_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                114.257(2)
_cell_angle_beta                 101.688(2)
_cell_angle_gamma                103.272(3)
_cell_formula_units_Z            2
_cell_length_a                   11.035(4)
_cell_length_b                   14.368(6)
_cell_length_c                   14.637(6)
_cell_measurement_reflns_used    3935
_cell_measurement_temperature    130.15
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0267
_cell_volume                     1940.6(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Siemens 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130.1500
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15105
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.5500
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8780
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0307P)^2^+2.7696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                6621
_reflns_number_total             8780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6036.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C45 H34 Cl3 Cu N4 O4 '
_cod_database_code               2204969
_cod_database_fobs_code          2204969