Hydrogen bonded networks based on hexarhenium(iii) chalcocyanide cluster complexes: structural and photophysical characterization
Ledneva, Alexandra; Ferlay, Sylvie; Naumov, Nikolay G.; Mauro, Matteo; Cordier, Stéphane; Kyritsakas, Nathalie; Hosseini, Mir Wais; New Journal of Chemistry 42 (2018) 11888–; doi:10.1039/C8NJ02310G

data_7057534
_publ_section_title
;
 Hydrogen bonded networks based on hexarhenium(iii) chalcocyanide cluster
 complexes: structural and photophysical characterization
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11888
_journal_paper_doi               10.1039/C8NJ02310G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C6 N6 Re6 S8, 2(C8 H16 N4)'
_chemical_formula_sum            'C22 H32 N14 Re6 S8'
_chemical_formula_weight         1866.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-06-04 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.7330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7460(3)
_cell_length_b                   17.8776(6)
_cell_length_c                   11.2185(4)
_cell_measurement_reflns_used    140000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     1924.85(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0480
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            144959
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.088
_diffrn_reflns_theta_min         2.278
_exptl_absorpt_coefficient_mu    19.264
_exptl_absorpt_correction_T_max  0.402
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.220
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0126P)^2^+3.0049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0351
_refine_ls_wR_factor_ref         0.0363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4854
_reflns_number_total             5223
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02310g2.cif
_cod_data_source_block           e3409a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057534--7057537.cif.
;
_cod_database_code               7057534
_shelx_estimated_absorpt_t_min   0.346
_shelx_estimated_absorpt_t_max   0.391
_shelxl_version_number           2014/6
_shelx_res_checksum              22402