Di-μ-chloro-bis{chloro[1,2-diphenyl-2-(phenylamino)ethanoximato]copper(II)}
Puschmann, Horst; Batsanov, Andrei S.; Howard, Judith A.K.; Soto, Bernardino; Bonne, Raul; Au-Alvarez, Oscar; Acta Crystallographica Section E 57 (2001) m524–m526; doi:10.1107/S1600536801016890

data_2200744
_publ_section_title
;
 Di-\m-chloro-bis{chloro[1,2-diphenyl-2-(phenylamino)ethanoximato]copper(II)}
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m524
_journal_page_last               m526
_journal_paper_doi               10.1107/S1600536801016890
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu2 Cl4 (C20 H18 N2 O)2]'
_chemical_formula_moiety         'C40 H36 Cl4 Cu2 N4 O2'
_chemical_formula_sum            'C40 H36 Cl4 Cu2 N4 O2'
_chemical_formula_weight         873.61
_chemical_melting_point          456.5(5)
_chemical_name_systematic
;
Di-\m-chloro-bis{chloro[1,2-diphenyl-2-(phenylamino)ethanoximato]copper(II)}
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.5920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1739(3)
_cell_length_b                   22.1696(7)
_cell_length_c                   9.4404(3)
_cell_measurement_reflns_used    6428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.478
_cell_measurement_theta_min      2.411
_cell_volume                     1858.07(10)
_computing_cell_refinement       SHELXTL
_computing_data_collection
;
SHELXTL (Bruker, 1997) [AUTHOR: was SHELXTL really used for data collection,
cell refinement and data reduction ?]
;
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Bruker SMART CCD 1K 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     .71073
_diffrn_reflns_av_R_equivalents  .0274
_diffrn_reflns_av_sigmaI/netI    .0204
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21701
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .8415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             892
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .35
_refine_diff_density_max         .450
_refine_diff_density_min         -.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          .0318
_refine_ls_R_factor_gt           .0266
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0227P)^2^+1.7471P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0625
_reflns_number_gt                4187
_reflns_number_total             4707
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6058.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_chemical_melting_point' value '456-457' was changed to '456.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '456-457' was changed to '456.5(5)' -
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' 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 21/n'
_cod_database_code               2200744
_cod_database_fobs_code          2200744