{2,2'-[(<i>R</i>,<i>R</i>)-Cyclohexane-1,2-diylbis(nitrilomethylidyne)]bis[6-<i>tert</i>-butyl-4-(triphenylphosphoniomethyl)phenolato]-<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}copper(II) dichloride hexakis(deuterochloroform) solvate
Pajunen, Aarne; Mutikainen, Ilpo; Haikarainen, Anssi; Sipilä, Jussi; Pietikäinen, Pekka; Acta Crystallographica Section C 56 (2000) e321–e322; doi:10.1107/S0108270100009203

data_2011248
_publ_section_title
;{2,2'-[(<i>R</i>,<i>R</i>)-Cyclohexane-1,2-diylbis(nitrilomethylidyne)]bis[6-<i>tert</i>-butyl-4-(triphenylphosphoniomethyl)phenolato]-<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}copper(II)
 dichloride hexakis(deuterochloroform) solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e321
_journal_page_last               e322
_journal_paper_doi               10.1107/S0108270100009203
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu1 (C66 H68 N2 O2 P2)] Cl2, 6C1 D1 Cl3'
_chemical_formula_moiety         'C66 H68 Cu1 N2 O2 P2 2+, 2Cl 1-, 6C1 D1 Cl3'
_chemical_formula_sum            'C72 H68 Cl20 Cu D6 N2 O2 P2'
_chemical_formula_weight         1839.85
_chemical_name_systematic
;
{2,2'-[(R,R)-Cyclohexane-1,2-diylbis(nitrilomethylidyne)]bis(6-tert-butyl-4-
(triphenylphosphoniomethyl)phenolato-O,N,N',O'}copper(II) dichloride
hexakis(deuterochloroform) solvate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.89(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.401(8)
_cell_length_b                   22.383(9)
_cell_length_c                   20.805(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      11.92
_cell_measurement_theta_min      8.02
_cell_volume                     8598(6)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a)
;
_computing_data_reduction
;
TEXSAN PROCESS (Molecular Structure Corporation, 1993b)
;
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick,1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full .500
_diffrn_measured_fraction_theta_max .500
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       2\q/\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  .035
_diffrn_reflns_av_sigmaI/netI    .0572
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8266
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .956
_exptl_absorpt_correction_T_max  .787
_exptl_absorpt_correction_T_min  .680
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3740
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         .411
_refine_diff_density_min         -.419
_refine_ls_abs_structure_details 'Flack (1983), 253 Friedel pairs'
_refine_ls_abs_structure_Flack   .00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         8013
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          .108
_refine_ls_R_factor_gt           .067
_refine_ls_shift/su_max          .012
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1007P)^2^+13.8350P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .188
_reflns_number_gt                5695
_reflns_number_total             8013
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0329.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1007P)^2^+13.8350P] where P = (Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.1007P)^2^+13.8350P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2011248
_cod_database_fobs_code          2011248