Luminescent Copper(I) Halide Butterfly Dimers Coordinated to [Au(CH3imCH2py)2]BF4 and [Au(CH3imCH2quin)2]BF4
Vincent J. Catalano; Adam L. Moore; Jason Shearer; Jineun Kim; Inorganic Chemistry 48 (2009) 11362–11375; doi:10.1021/ic901914n

data_4303784
_publ_contact_author_address
;
Department of Chemistry
University of Nevada
Reno, NV  89557
;
_publ_contact_author_email       vjc@unr.edu
_publ_contact_author_name        'Professor Vincent J. Catalano'
_publ_contact_author_phone       '775 784 1329'
_publ_section_title
;
Luminescent Copper(I) Halide Butterfly Dimers Coordinated to
[Au(CH3imCH2py)2]BF4 and [Au(CH3imCH2quin)2]BF4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11362
_journal_page_last               11375
_journal_paper_doi               10.1021/ic901914n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C30 H26 Au B Cu2 F4 I2 N7'
_chemical_formula_weight         1149.23
_chemical_name_common            6
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-09-25 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.974(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.513(3)
_cell_length_b                   25.914(7)
_cell_length_c                   13.379(4)
_cell_measurement_reflns_used    237
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.69
_cell_measurement_theta_min      2.21
_cell_volume                     3425.6(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.5989
_diffrn_reflns_av_sigmaI/netI    0.4306
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34384
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    7.360
_exptl_absorpt_correction_T_max  0.8789
_exptl_absorpt_correction_T_min  0.3931
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.759
_refine_diff_density_min         -2.999
_refine_diff_density_rms         0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         6023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.3063
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.2089
_reflns_number_gt                2019
_reflns_number_total             6023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901914n_si_001_4.cif
_cod_data_source_block           alm139_0m
_cod_original_cell_volume        3425.6(16)
_cod_database_code               4303784