Syntheses of mixed-metal M2Ti2S4 cubane-type sulfido clusters (M = Ru, Rh, Ir, Cu) from a dinuclear organometallic thiotitanate anion
Amemiya, Takashi; Kuwata, Shigeki; Hidai, Masanobu; Chemical Communications  (1999) 711–; doi:10.1039/a901002e

data_7110488
_publ_section_title
;
 Syntheses of mixed-metal M2Ti2S4 cubane-type sulfido clusters (M = Ru,
 Rh, Ir, Cu) from a dinuclear organometallic thiotitanate anion
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              711
_journal_paper_doi               10.1039/a901002e
_journal_year                    1999
_chemical_formula_moiety         'C46 H40 Cu2 P2 S4 Ti2 '
_chemical_formula_sum            'C46 H40 Cu2 P2 S4 Ti2'
_chemical_formula_weight         1005.90
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Tue Jan  5 11:43:59 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 105.849(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.876(3)
_cell_length_b                   11.435(4)
_cell_length_c                   31.271(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      19.7
_cell_volume                     8901(3)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.03924
_diffrn_orient_matrix_UB_12      -0.00133
_diffrn_orient_matrix_UB_13      -0.00204
_diffrn_orient_matrix_UB_21      -0.00715
_diffrn_orient_matrix_UB_22      -0.04344
_diffrn_orient_matrix_UB_23      -0.02878
_diffrn_orient_matrix_UB_31      0.00478
_diffrn_orient_matrix_UB_32      -0.07589
_diffrn_orient_matrix_UB_33      0.01651
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.093
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            10446
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0.02
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            darkbrown
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4096.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.377
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.0220
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0353
_refine_ls_wR_factor_ref         0.0353
_reflns_number_gt                5450
_reflns_number_total             10222
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            901002esup1.cif
_cod_data_source_block           (6)
_cod_depositor_comments
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The following automatic conversions were performed:
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file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
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'_atom_type_scat_imag'
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Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        8900(3)
_cod_original_sg_symbol_H-M      'C 2/c        '
_cod_original_formula_sum        'C46 H40 Cu2 P2 S4 Ti2 '
_cod_database_code               7110488