Structural and spectroscopic studies of some copper(i) halide tert-butyl isocyanide adducts
Bowmaker, Graham A.; Hanna, John V.; Hahn, F. Ekkehardt; Lipton, Andrew S.; Oldham, Carolyn E.; Skelton, Brian W.; Smith, Mark E.; White, Allan H.; Dalton Transactions  (2008) 1710–1720; doi:10.1039/b712815k

data_7003117
_publ_section_title
;
 Structural and spectroscopic studies of some copper(i) halide
 tert-butyl isocyanide adducts
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              1710
_journal_page_last               1720
_journal_paper_doi               10.1039/b712815k
_journal_year                    2008
_chemical_formula_moiety         'C20 H36 Cu N4, Cl, 4(C H4 O)'
_chemical_formula_sum            'C24 H52 Cl Cu N4 O4'
_chemical_formula_weight         559.69
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-08-24T15:15:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.21(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.039(7)
_cell_length_b                   5.719(5)
_cell_length_c                   27.779(11)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.6
_cell_measurement_theta_min      12.6
_cell_volume                     3422(3)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  Shelx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      336(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
CAD4 diffractometer
;
_diffrn_measurement_method       '2\q-\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1909
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            2996
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  .98
_exptl_absorpt_correction_T_min  .86
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
XTAL absorb
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2996
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                1820
_reflns_number_total             2996
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b712815k.txt
_cod_data_source_block           cuctb3
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7003117