Sequential Generation of One-Dimensional Networks Based on a Differentiated Bischelate-Type Ligand Bearing Both 4,5-Diazafluorene and Dithiolene Units
Baudron, Stéphane A.; Hosseini, Mir Wais; Inorganic Chemistry 45 (2006) 5260–5262; doi:10.1021/ic0603510

data_4332427
_publ_section_title
;
 Sequential Generation of One-Dimensional Networks Based on a
 Differentiated Bischelate-Type Ligand Bearing Both 4,5-Diazafluorene and
 Dithiolene Units
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5260
_journal_page_last               5262
_journal_paper_doi               10.1021/ic0603510
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C28 H12 Hg N4 S8, 2(C16 H36 N)'
_chemical_formula_sum            'C60 H84 Hg N6 S8'
_chemical_formula_weight         1346.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.945(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.8172(17)
_cell_length_b                   9.5600(5)
_cell_length_c                   33.7035(16)
_cell_measurement_reflns_used    5522
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.13
_cell_measurement_theta_min      2.24
_cell_volume                     12580.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1138
_diffrn_reflns_av_sigmaI/netI    0.1147
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            70136
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    2.754
_exptl_absorpt_correction_T_max  0.8746
_exptl_absorpt_correction_T_min  0.4371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5552
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.979
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         14453
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                8311
_reflns_number_total             14453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0603510sup1.cif
_cod_data_source_block           e553b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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 
;
_cod_original_cell_volume        12580.5(10)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4332427