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_4313899
_publ_section_title
;
 Novel Luminescent Tetranuclear and Pentanuclear Copper(I)-Dithiolates
;
_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            'C96.5 H81 Cl3 Cu4 P6 S4'
_chemical_formula_weight         1915.18
_chemical_name_common            1.1.5CH2Cl2
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.4070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.4692(8)
_cell_length_b                   22.9887(8)
_cell_length_c                   32.0613(10)
_cell_measurement_reflns_used    3142
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      17.74
_cell_measurement_theta_min      2.18
_cell_volume                     17292.7(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1502
_diffrn_reflns_av_sigmaI/netI    0.1687
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            100198
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.6931
_exptl_absorpt_correction_T_min  0.6206
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7848
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1957
_refine_ls_number_reflns         30419
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1899
_reflns_number_gt                15888
_reflns_number_total             30419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030070h_2.cif
_cod_data_source_block           2201
_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        'C96.50 H81 Cl3 Cu4 P6 S4'
_cod_database_code               4313899