Synthesis of a Hybrid m-Terphenyl/o-Carborane Building Block: Applications in Phosphine Ligand Design.
Lugo, Christopher A.; Moore, Curtis E.; Rheingold, Arnold L.; Lavallo, Vincent; Inorganic chemistry 54 (2015) 2094–; doi:10.1021/ic5030636

data_4342376
_publ_section_title
;
 Synthesis of a Hybrid m-Terphenyl/o-Carborane Building Block:
 Applications in Phosphine Ligand Design.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2094
_journal_paper_doi               10.1021/ic5030636
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C90 H146 B20 Cl2 O2 P2 Rh2'
_chemical_formula_weight         1814.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 104.357(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_length_b                   30.802(7)
_cell_length_c                   15.579(4)
_cell_measurement_reflns_used    3828
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.23
_cell_volume                     4851(2)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
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_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21609
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         16177
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                11082
_reflns_number_total             16177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5030636_si_001.cif
_cod_data_source_block           lavallo06
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342376.cif.
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4342376