Luminescence Ranging from Red to Blue: A Series of Copper(I)-Halide Complexes Having Rhombic {Cu2(μ-X)2} (X = Br and I) Units with N-Heteroaromatic Ligands
Hiromi Araki; Kiyoshi Tsuge; Yoichi Sasaki; Shoji Ishizaka; Noboru Kitamura; Inorganic Chemistry 44 (2005) 9667–9675; doi:10.1021/ic0510359

data_4310200
_publ_section_title
;
Luminescence Ranging from Red to Blue: A Series of Copper(I)-Halide
Complexes Having Rhombic {Cu2(\m-X)2} (X = Br and I) Units
with N-Heteroaromatic Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9667
_journal_page_last               9675
_journal_paper_doi               10.1021/ic0510359
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C46 H38 Br2 Cu2 N2 P2 '
_chemical_formula_sum            'C46 H38 Br2 Cu2 N2 P2'
_chemical_formula_weight         967.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.75(1)
_cell_angle_beta                 66.70(1)
_cell_angle_gamma                86.09(2)
_cell_formula_units_Z            1
_cell_length_a                   9.078(3)
_cell_length_b                   9.282(3)
_cell_length_c                   13.677(3)
_cell_measurement_reflns_used    3365
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1003.2(5)
_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  'teXsan Ver. 1.10'
_computing_structure_solution    MULTAN88
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 88.9000
_diffrn_measured_fraction_theta_max 27.4835
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -76.0000 - 104.0000
         Image width: 0.5000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 40.6845
              2theta: 14.0309
scan:
    Number of images: 120
               Slice: -16.0000 - 44.0000
         Image width: 0.5000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 40.6845
              2theta: 14.0309
;
_diffrn_measurement_device
;
Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC8: Eulerian 3-circle
;
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6057
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.4835
_diffrn_reflns_theta_max         27.4835
_diffrn_reflns_theta_min         3.0357
_diffrn_source_current           50.0000
_diffrn_source_power             2.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    3.174
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7632
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3358
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                3358
_reflns_number_total             4066
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0510359si20050926_085645_01.cif
_cod_data_source_block           bpy_Br
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1003.1(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C46 H38 Br2 Cu2 N2 P2 '
_cod_database_code               4310200
_diffrn_reflns_av_sigmai/deti    0.0463