Structural and spectroscopic studies on three-coordinate complexes of copper(i) halides with tricyclohexylphosphine
Bowmaker, Graham A.; Boyd, Sue E.; Hanna, John V.; Hart, Robert D.; Healy, Peter C.; Skelton, Brian W.; White, Allan H.; Journal of the Chemical Society, Dalton Transactions  (2002) 2722–; doi:10.1039/b111121n

data_7011390
_publ_section_title
;
 Structural and spectroscopic studies on three-coordinate complexes of
 copper(i) halides with tricyclohexylphosphine
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2722
_journal_paper_doi               10.1039/b111121n
_journal_year                    2002
_chemical_formula_sum            'C36 H66 Cl Cu P2'
_chemical_formula_weight         659.87
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 96.32(8)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   18.001(19)
_cell_length_b                   9.113(2)
_cell_length_c                   22.230(11)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      14.9
_cell_volume                     3625(4)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        'xtal ADDREF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
CAD4 diffractometer
;
_diffrn_measurement_method       '2\q-\w scans'
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3173
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    .787
_exptl_absorpt_correction_T_max  .91
_exptl_absorpt_correction_T_min  .77
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
XTAL absorb             
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .13
_refine_diff_density_max         .525
_refine_diff_density_min         -.909
_refine_ls_goodness_of_fit_all   1.791
_refine_ls_goodness_of_fit_ref   2.075
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1983
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .096
_refine_ls_R_factor_gt           .059
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .067
_refine_ls_wR_factor_ref         .061
_reflns_d_resolution_high        .842
_reflns_d_resolution_low         11.047
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_gt                1984
_reflns_number_total             3173
_reflns_threshold_expression     'I    > 3.00 sig(I   )'
_cod_data_source_file            b111121n.txt
_cod_data_source_block           acuclpcy2
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      C_1_2/c_1
_cod_original_formula_sum        'C36 H66 Cl1 Cu1 P2'
_cod_database_code               7011390