The exopolyhedral ligand orientation (ELO) in 3-(nitrato-κ<i>O</i>)-3,3-bis(triphenylphosphane-κ<i>P</i>)-3-rhoda-1,2-dicarba-<i>closo</i>-dodecaborane(11) dichloromethane 2.2-solvate
Rosair, Georgina M.; Scott, Greig; Welch, Alan J.; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615008724

data_2019936
_publ_section_title
;
 The exopolyhedral ligand orientation (ELO) in
 3-(nitrato-\k<i>O</i>)-3,3-bis(triphenylphosphane-\k<i>P</i>)-3-rhoda-1,2-dicarba-<i>closo</i>-dodecaborane(11)
 dichloromethane 2.2-solvate
;
_journal_coeditor_code           FA3366
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615008724
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Rh (C2 H11 B9) (N O3) (C18 H15 P1)2], 2.2C H2 Cl2'
_chemical_formula_moiety         'C38 H41 B9 N O3 P2 Rh, 2.2(C H2 Cl2)'
_chemical_formula_sum            'C40.2 H45.4 B9 Cl4.4 N O3 P2 Rh'
_chemical_formula_weight         1008.69
_chemical_name_systematic
;
3-(Nitrato-\k<i>O</i>)-3,3-bis(triphenylphosphane-\k<i>P</i>)-3-rhoda-\
1,2-dicarba-<i>closo</i>-dodecaborane(11) dichloromethane 2.2-solvate
;
_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   mixed
_cell_angle_alpha                91.083(4)
_cell_angle_beta                 110.514(4)
_cell_angle_gamma                99.713(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2934(9)
_cell_length_b                   13.0083(10)
_cell_length_c                   15.8655(13)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      28.337
_cell_measurement_theta_min      2.354
_cell_volume                     2144.0(3)
_computing_cell_refinement
;
APEX2 (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHEXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40881
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.525
_diffrn_reflns_theta_min         2.192
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1025
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.738
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         10597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+1.0745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                8793
_reflns_number_total             10603
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3366sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C40.20 H45.40 B9 Cl4.40 N O3 P2 Rh'
_cod_database_code               2019936
_cod_database_fobs_code          2019936
_shelx_estimated_absorpt_t_min   0.666
_shelx_estimated_absorpt_t_max   0.940
_shelx_hkl_checksum              49358
_shelx_res_checksum              84990
_shelxl_version_number           2014/6