[1,1-(η(2)-dppe)-3-(NC5H5)-closo-1,2-RhSB9H8]: conformational lability and reactivity with H2 upon protonation.
Mateo, Ana C.; Calvo, Beatriz; Macías, Ramón; Artigas, María José; Lahoz, Fernando J.; Oro, Luis A.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 9004–9013; doi:10.1039/c5dt00288e

data_7034722
_publ_section_title
;
 [1,1-(\h(2)-dppe)-3-(NC5H5)-closo-1,2-RhSB9H8]: conformational lability
 and reactivity with H2 upon protonation.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9004
_journal_page_last               9013
_journal_paper_doi               10.1039/c5dt00288e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C31 H37 B9 N P2 Rh S, 2 (C H2 Cl2)'
_chemical_formula_sum            'C33 H41 B9 Cl4 N P2 Rh S'
_chemical_formula_weight         887.67
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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-97
_audit_update_record
;
2015-01-16 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                93.404(2)
_cell_angle_beta                 91.461(2)
_cell_angle_gamma                100.0580(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8610(10)
_cell_length_b                   10.3668(10)
_cell_length_c                   19.485(2)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      2.31
_cell_volume                     1956.5(3)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34075
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        no-decay
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_correction_T_min  0.8089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         10118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+1.0106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                8620
_reflns_number_total             10118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00288e2.cif
_cod_data_source_block           fjl236D
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 7034722--7034723.cif.
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_cod_database_code               7034722