Postsynthetic modifications of [2,2,2-(H)(PPh3)2-closo-2,1-RhSB8H8] with Lewis bases: cluster modular tuning.
Luaces, Susana; Passarelli, Vincenzo; Artigas, María José; Lahoz, Fernando J.; Oro, Luis A.; Macías, Ramón; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8622–8636; doi:10.1039/c6dt00856a

data_7039042
_publ_section_title
;
 Postsynthetic modifications of [2,2,2-(H)(PPh3)2-closo-2,1-RhSB8H8] with
 Lewis bases: cluster modular tuning.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8622
_journal_page_last               8636
_journal_paper_doi               10.1039/c6dt00856a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C55 H74 B8 Cl2 P3 Rh S'
_chemical_formula_weight         1120.40
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-29 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                88.643(2)
_cell_angle_beta                 81.179(2)
_cell_angle_gamma                69.276(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5067(13)
_cell_length_b                   12.2200(17)
_cell_length_c                   26.458(4)
_cell_measurement_reflns_used    14395
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.114
_cell_measurement_theta_min      2.329
_cell_volume                     2839.2(7)
_computing_cell_refinement       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ENCIFER
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            31458
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         29.424
_diffrn_reflns_theta_min         1.559
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_correction_T_min  0.8130
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.102
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         14390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.1149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12032
_reflns_number_total             14390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00856a2.cif
_cod_data_source_block           fjl130d
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039041--7039044.cif.
;
_cod_database_code               7039042
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
;
  Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_shelx_res_checksum              17399