Synthesis and structures of a triply-fused incomplete-cubane cluster [{(η5-C5Me5)WS3}3Cu7(MeCN)9](PF6)4 and a 2D polymer [(η5-C5Me5)WS3Cu3Cl(MeCN)(pz)]PF6 (pz = pyrazine)
Lang, Jian-Ping; Kawaguchi, Hiroyuki; Tatsumi, Kazuyuki; Chemical Communications  (1999) 2315–; doi:10.1039/a906081b

data_7110671
_publ_section_title
;
 Synthesis and structures of a triply-fused incomplete-cubane cluster
 [{(\h5-C5Me5)WS3}3Cu7(MeCN)9](PF6)4 and a 2D polymer
 [(\h5-C5Me5)WS3Cu3Cl(MeCN)(pz)]PF6 (pz = pyrazine)
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2315
_journal_paper_doi               10.1039/a906081b
_journal_year                    1999
_chemical_formula_sum            'C16 H22 Cl Cu3 F6 N3 P S3 W'
_chemical_formula_weight         907.46
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             'Tue Jul 20 10:48:17 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.055(3)
_cell_length_b                   26.78(1)
_cell_length_c                   12.295(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      3.4
_cell_volume                     5286(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      0.00688
_diffrn_orient_matrix_UB_12      -0.03710
_diffrn_orient_matrix_UB_13      -0.00179
_diffrn_orient_matrix_UB_21      -0.06187
_diffrn_orient_matrix_UB_22      -0.00417
_diffrn_orient_matrix_UB_23      0.00236
_diffrn_orient_matrix_UB_31      -0.00203
_diffrn_orient_matrix_UB_32      0.00066
_diffrn_orient_matrix_UB_33      -0.08128
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.094
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5203
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        -0.24
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.178
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3472.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.99
_refine_diff_density_min         -1.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.631
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00020|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                2830
_reflns_number_total             5203
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            906081bsup1.cif
_cod_data_source_block           lang
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        5285(3)
_cod_original_sg_symbol_H-M      'P b c a      '
_cod_original_formula_sum        'C16 H22 Cl Cu3 F6 N3 P S3 W '
_cod_database_code               7110671