The cyclo-Sb<sub>6</sub> ring in the [Sb<sub>6</sub>(RuCp*)<sub>2</sub>]<sup>2-</sup> ion.
Wang, Yi; Zavalij, Peter; Eichhorn, Bryan; Chemical communications (Cambridge, England) 54 (2018) 11917–11920; doi:10.1039/c8cc06542j

data_7122378
_publ_section_title
;
 The cyclo-Sb<sub>6</sub> ring in the
 [Sb<sub>6</sub>(RuCp*)<sub>2</sub>]<sup>2-</sup> ion.
;
_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11917
_journal_page_last               11920
_journal_paper_doi               10.1039/c8cc06542j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety
'C20 H30 Ru2 Sb6, 2(C18 H36 K N2 O6), C7 H8, C5 H5 N'
_chemical_formula_sum            'C68 H115 K2 N5 O12 Ru2 Sb6'
_chemical_formula_weight         2205.48
_chemical_name_systematic        'Ru2Sb6 cluster'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2015 & ZCIF'
_audit_update_record
;
2018-07-31 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                88.5283(11)
_cell_angle_beta                 84.7546(11)
_cell_angle_gamma                79.2296(11)
_cell_formula_units_Z            2
_cell_length_a                   13.1437(9)
_cell_length_b                   13.9600(10)
_cell_length_c                   23.4840(16)
_cell_measurement_reflns_used    25925
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.3
_cell_volume                     4215.2(5)
_computing_cell_refinement       'Apex2, Saint'
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        'Apex2, Saint'
_computing_molecular_graphics    'Olex2 (Dolomanov, 2009)'
_computing_publication_material  'Apex2, SHELXL-2015, Platon (Spek, 2015)'
_computing_structure_refinement  'ShelXL-2015 (Sheldrick, 2015c)'
_computing_structure_solution    'ShelXS-2015 (Sheldrick, 2015c)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0704726
_diffrn_orient_matrix_UB_12      -0.0225602
_diffrn_orient_matrix_UB_13      -0.0201733
_diffrn_orient_matrix_UB_21      -0.0101022
_diffrn_orient_matrix_UB_22      -0.0691545
_diffrn_orient_matrix_UB_23      0.0042091
_diffrn_orient_matrix_UB_31      -0.0312499
_diffrn_orient_matrix_UB_32      0.0051092
_diffrn_orient_matrix_UB_33      -0.0374698
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            62159
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.583
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.393
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al, 2015)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         24389
_refine_ls_number_restraints     333
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0090P)^2^+4.9791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19581
_reflns_number_total             24389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc06542j2.cif
_cod_data_source_block           UM3072
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

 Adding full bibliography for 7122378--7122379.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7122378
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.575
_shelx_estimated_absorpt_t_max   0.813
_shelx_res_checksum              79955