Cu(I) complexes based on cis, cis-1,3,5-tris(arylideneamino)cyclohexane ligands: synthesis, structure and CO binding.
Ebrahimpour, Parisa; Cushion, Michael; Haddow, Mairi F.; Hallett, Andrew J.; Wass, Duncan F.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 10910–10919; doi:10.1039/c0dt00986e

data_7026939
_publ_section_title
;
 Cu(I) complexes based on cis, cis-1,3,5-tris(arylideneamino)cyclohexane
 ligands: synthesis, structure and CO binding.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10910
_journal_page_last               10919
_journal_paper_doi               10.1039/c0dt00986e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C30 H33 N3 O3, C H2 Cl2'
_chemical_formula_sum            'C31 H35 Cl2 N3 O3'
_chemical_formula_weight         568.52
_chemical_name_common            9.1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.852(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8117(14)
_cell_length_b                   13.7364(10)
_cell_length_c                   10.7141(7)
_cell_measurement_reflns_used    340
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.56
_cell_measurement_theta_min      2.83
_cell_volume                     2973.8(4)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6951
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+1.1859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                4459
_reflns_number_total             6901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00986e.txt
_cod_data_source_block           9.1-twin5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2973.9(4)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7026939