Synthesis and Characterization of Molecular Rectangles Based upon Rhenium Thiolate Dimers
Kurt D. Benkstein; Joseph T. Hupp; Charlotte L. Stern; Inorganic Chemistry 37 (1998) 5404–5405; doi:10.1021/ic980513v

data_4323103
_publ_contact_author
;
    Joseph T. Hupp
Department of Chemistry
Northwestern University
 2145 Sheridan Road
Evanston, IL 60208
;
_publ_contact_author_email       ' jthupp@chem.nwu.edu '
_publ_contact_author_fax         ' (847) 491-7713 '
_publ_contact_author_phone       '(847) 491-3504 '
_publ_section_title
;
 Synthesis and Characterization of Molecular Rectangles Based upon Rhenium
 Thiolate Dimers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5404
_journal_page_last               5405
_journal_paper_doi               10.1021/ic980513v
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C44 H44 N4 O12 S4 Re4 '
_chemical_formula_sum            'C44 H44 N4 O12 Re4 S4'
_chemical_formula_weight         1693.92
_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             1998-04-29
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 92.92(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.332(3)
_cell_length_b                   17.644(4)
_cell_length_c                   15.695(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      11.3
_cell_measurement_theta_min      9.0
_cell_volume                     2580.9(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w-\q
_diffrn_orient_matrix_UB_11      0.00271
_diffrn_orient_matrix_UB_12      0.04817
_diffrn_orient_matrix_UB_13      0.03362
_diffrn_orient_matrix_UB_21      -0.00546
_diffrn_orient_matrix_UB_22      -0.02974
_diffrn_orient_matrix_UB_23      0.05397
_diffrn_orient_matrix_UB_31      0.10713
_diffrn_orient_matrix_UB_32      -0.00268
_diffrn_orient_matrix_UB_33      0.00516
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03645
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5013
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.577
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.180
_exptl_crystal_density_meas      ?
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1592.00
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.46
_refine_diff_density_min         -1.23
_refine_ls_extinction_coef       0.000000017
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   1.646
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3045
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0391
_refine_ls_shift/esd_max         0.0610
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0328
_reflns_number_observed          3045
_reflns_number_total             4735
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic980513v_1.cif
_cod_data_source_block           Rectangle1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo)]' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2581(1)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C44 H44 N4 O12 S4 Re4 '
_cod_database_code               4323103