A complete series of copper(II) halide complexes (X = F, Cl, Br, I) with a novel Cu(II)-C(sp3) bond.
Miyamoto, Riichi; Santo, Ryoko; Matsushita, Toshio; Nishioka, Takanori; Ichimura, Akio; Teki, Yoshio; Kinoshita, Isamu; Dalton transactions (Cambridge, England : 2003)  (2005) 3179–3186; doi:10.1039/b507073b

data_7008759
_publ_section_title
;
 A complete series of copper(II) halide complexes (X = F, Cl, Br, I)
 with a novel Cu(II)-C(sp3) bond.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3179
_journal_page_last               3186
_journal_paper_doi               10.1039/b507073b
_journal_year                    2005
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C16 H12 Cu I N3 S3 '
_chemical_formula_sum            'C16 H12 Cu I N3 S3'
_chemical_formula_weight         532.92
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.329(3)
_cell_length_b                   13.504(4)
_cell_length_c                   14.721(5)
_cell_measurement_reflns_used    5620
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1854.5(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9918
_diffrn_measured_fraction_theta_max 0.9918
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17994
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.183
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.06
_refine_diff_density_min         -2.15
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 1750 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4210
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0002Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                2804
_reflns_number_total             4210
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b507073b.txt
_cod_data_source_block           '__CutptmI'
_cod_original_cell_volume        1854.6(10)
_cod_original_sg_symbol_Hall     p_2ac_2ab
_cod_original_sg_symbol_H-M      P212121
_cod_original_formula_sum        'C16 H12 Cu I N3 S3 '
_cod_database_code               7008759