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_7003122
_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         'C6 H9 Cu N2'
_chemical_formula_sum            'C6 H9 Cu N2'
_chemical_formula_weight         172.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-08-04T21:46:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   20.0645(9)
_cell_length_b                   20.0645(9)
_cell_length_c                   10.2064(5)
_cell_measurement_reflns_used    1584
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2359
_cell_measurement_theta_min      3.0561
_cell_volume                     3558.4(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\p and \w scans'
_diffrn_orient_matrix_UB_11      -0.0385566827
_diffrn_orient_matrix_UB_12      -0.0153340919
_diffrn_orient_matrix_UB_13      0.0214879308
_diffrn_orient_matrix_UB_21      -0.0082677592
_diffrn_orient_matrix_UB_22      -0.0373103867
_diffrn_orient_matrix_UB_23      -0.0194752293
_diffrn_orient_matrix_UB_31      0.0106223855
_diffrn_orient_matrix_UB_32      -0.0062266916
_diffrn_orient_matrix_UB_33      0.0631434567
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_unetI/netI     0.1875
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10525
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    2.678
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.98101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal_plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.39
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                882
_reflns_number_total             1848
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b712815k.txt
_cod_data_source_block           gban22
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7003122