Novel Luminescent Tetranuclear and Pentanuclear Copper(I)-Dithiolates
Huan Xu; John H. K. Yip; Inorganic Chemistry 42 (2003) 4492–4494; doi:10.1021/ic030070h

data_4313898
_publ_section_title
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 Novel Luminescent Tetranuclear and Pentanuclear Copper(I)-Dithiolates
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4492
_journal_page_last               4494
_journal_paper_doi               10.1021/ic030070h
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C126 H113.5 Cl4 Cu5 F6 O P9 S4'
_chemical_formula_weight         2624.14
_chemical_name_common            2(PF6)Et2O.8CH2Cl2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.2364(6)
_cell_length_b                   15.6546(4)
_cell_length_c                   30.8908(8)
_cell_measurement_reflns_used    8235
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.905
_cell_measurement_theta_min      2.233
_cell_volume                     11719.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            67174
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.910409
_exptl_absorpt_correction_T_min  0.778368
_exptl_absorpt_correction_type   'Sadabs,(Sheldrick 200)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             5374
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1435
_refine_ls_number_reflns         20607
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.187
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                13651
_reflns_number_total             20607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030070h_1.cif
_cod_data_source_block           1283
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C126 H113.50 Cl4 Cu5 F6 O P9 S4'
_cod_database_code               4313898