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_7003121
_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_absolute_configuration ad
_chemical_formula_moiety         'C20 H36 Cu N4, Br'
_chemical_formula_sum            'C20 H36 Br Cu N4'
_chemical_formula_weight         475.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           119
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 -2'
_symmetry_space_group_name_H-M   'I -4 m 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-02-23T12:01:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.2887(5)
_cell_length_b                   15.2887(5)
_cell_length_c                   5.6096(4)
_cell_measurement_reflns_used    1305
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5704
_cell_measurement_theta_min      2.6578
_cell_volume                     1311.21(11)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\p and \w scans'
_diffrn_orient_matrix_UB_11      0.0178101299
_diffrn_orient_matrix_UB_12      -0.0387764992
_diffrn_orient_matrix_UB_13      0.0500725869
_diffrn_orient_matrix_UB_21      0.042135291
_diffrn_orient_matrix_UB_22      0.0121122739
_diffrn_orient_matrix_UB_23      -0.0417432811
_diffrn_orient_matrix_UB_31      0.0080908607
_diffrn_orient_matrix_UB_32      0.0224909103
_diffrn_orient_matrix_UB_33      0.1083332404
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3596
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    2.366
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.018(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.94
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0120P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.044
_refine_ls_wR_factor_ref         0.0457
_reflns_number_gt                608
_reflns_number_total             840
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b712815k.txt
_cod_data_source_block           cutbbr
_cod_original_sg_symbol_Hall     I_-4_-2
_cod_original_sg_symbol_H-M      i-4m2
_cod_database_code               7003121