Self-assembly luminescent heteroheptanuclear complexes with metal diphosphine and metal thiolate as components
Xu, Hong-Wu; Chen, Zhong-Ning; Ishizaka, Shoji; Kitamura, Noboru; Wu, Ji-Gui; Chemical Communications  (2002) 1934–; doi:10.1039/b204369f

data_7114484
_publ_section_title
;
 Self-assembly luminescent heteroheptanuclear complexes with metal
 diphosphine and metal thiolate as components
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1934
_journal_paper_doi               10.1039/b204369f
_journal_year                    2002
_chemical_formula_sum            'C87 H94 Cl4 Cu4 N6 Ni3 O17 P6 S6'
_chemical_formula_weight         2445.95
_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                 103.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.534(5)
_cell_length_b                   19.431(4)
_cell_length_c                   26.881(5)
_cell_measurement_reflns_used    27548
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      0.85
_cell_volume                     12456(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27548
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'black red'
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.457
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         15806
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2501
_refine_ls_wR_factor_ref         0.2887
_reflns_number_gt                9459
_reflns_number_total             15806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204369f.txt
_cod_data_source_block           Cu4Ni3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        12455(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7114484