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_7011391
_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_moiety         'C36 H66 Cl Cu P2 '
_chemical_formula_sum            'C36 H66 Cl Cu P2'
_chemical_formula_weight         659.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.36(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.964(3)
_cell_length_b                   15.593(4)
_cell_length_c                   23.987(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.9
_cell_volume                     3696.1(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows version 1.06'
_computing_publication_material  'teXsan for Windows version 1.06'
_computing_structure_refinement  'teXsan for Windows version 1.06'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.03325
_diffrn_orient_matrix_UB_12      0.05104
_diffrn_orient_matrix_UB_13      0.02297
_diffrn_orient_matrix_UB_21      0.03261
_diffrn_orient_matrix_UB_22      -0.03851
_diffrn_orient_matrix_UB_23      0.03224
_diffrn_orient_matrix_UB_31      0.08985
_diffrn_orient_matrix_UB_32      -0.00491
_diffrn_orient_matrix_UB_33      -0.01414
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.06279
_diffrn_reflns_av_sigmaI/netI    0.130
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7194
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        -0.12
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            clear
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.735
_refine_ls_goodness_of_fit_ref   1.730
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0430
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                3154
_reflns_number_total             6780
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b111121n.txt
_cod_data_source_block           bcuclpcy2
_cod_original_cell_volume        3696(1)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C36 H66 Cl Cu P2 '
_cod_database_code               7011391