Stereochemistry and electrochemical properties of molybdenum ions incorporated into S-bridged polynuclear structures
Miyashita, Yoshitaro; Yamada, Yasunori; Fujisawa, Kiyoshi; Konno, Takumi; Kanamori, Kan; Okamoto, Ken-ichi; Journal of the Chemical Society, Dalton Transactions  (2000) 981–; doi:10.1039/a906665i

data_7008906
_publ_section_title
;
 Stereochemistry and electrochemical properties of molybdenum ions
 incorporated into S-bridged polynuclear structures
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              981
_journal_paper_doi               10.1039/a906665i
_journal_year                    2000
_chemical_formula_sum            'C12 H44 Br4 Ir2 Mo N6 O4 S6'
_chemical_formula_weight         1328.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Wed Aug 11 09:19:37 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.45(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.530(3)
_cell_length_b                   12.026(2)
_cell_length_c                   12.577(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.6
_cell_volume                     1743.9(6)
_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    SAPI91
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.07467
_diffrn_orient_matrix_UB_12      0.04222
_diffrn_orient_matrix_UB_13      -0.00307
_diffrn_orient_matrix_UB_21      0.04411
_diffrn_orient_matrix_UB_22      0.07128
_diffrn_orient_matrix_UB_23      -0.00608
_diffrn_orient_matrix_UB_31      -0.00118
_diffrn_orient_matrix_UB_32      -0.00711
_diffrn_orient_matrix_UB_33      -0.07922
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_sigmaI/netI    0.083
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4204
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.971
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1244.00
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_refine_diff_density_max         4.97
_refine_diff_density_min         -2.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.289
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0722
_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) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                2597
_reflns_number_total             4204
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            a906665i.txt
_cod_data_source_block           mu980501_MoIr2
_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_sg_symbol_H-M      'P 21/n       '
_cod_original_formula_sum        'C12 H44 Br4 Ir2 N6 Mo O4 S6 '
_cod_database_code               7008906