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_7008758
_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_formula_moiety         'C16 H12 Cu F N3 S3 '
_chemical_formula_sum            'C16 H12 Cu F N3 S3'
_chemical_formula_weight         425.02
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.583(7)
_cell_length_b                   13.026(5)
_cell_length_c                   14.035(5)
_cell_measurement_reflns_used    8249
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3397(2)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELX97
_diffrn_detector_area_resol_mean 14.62
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33171
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.58
_refine_ls_abs_structure_Flack   0.42(4)
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7031
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                4280
_reflns_number_total             7031
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b507073b.txt
_cod_data_source_block           '_CuFtptm'
_cod_original_sg_symbol_H-M      'P c a 21 '
_cod_original_formula_sum        'C16 H12 Cu F N3 S3 '
_cod_database_code               7008758