Triethylammonium hydrogen dichlorotris(diphenylphosphinito-<i>P</i>)rhodium(III) tetrahydrofuran (1/1)
Irvine, Derek J.; Cole-Hamilton, David J.; Barnes, John C.; Howie, R. Alan; Acta Crystallographica Section C 50 (1994) 1222–1225; doi:10.1107/S0108270194002520

data_2009977
_publ_section_title
;
 Triethylammonium hydrogen
 dichlorotris(diphenylphosphinito-<i>P</i>)rhodium(III) tetrahydrofuran
 (1/1)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1222
_journal_page_last               1225
_journal_paper_doi               10.1107/S0108270194002520
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     '[NEt~3~H][RhCl~2~{(Ph~2~PO)~2~H}Ph~2~PO].THF'
_chemical_formula_sum            'C46 H31 Cl2 N O4 P3 Rh'
_chemical_formula_weight         928.44
_chemical_name_systematic
;
Triethylammonium hydrogen dichlorotris(diphenylphosphinito)-
rhodium(III) tetrahydrofuran (1/1).
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.886(6)
_cell_length_b                   20.676(10)
_cell_length_c                   15.239(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     4553(3)
_computing_cell_refinement       'diffractometer software'
_computing_data_collection       'diffractometer software'
_computing_data_reduction        'SHELX76 (Sheldrick, 1976)'
_computing_molecular_graphics    'PLUTON (Spek, 1992)'
_computing_publication_material  SHELXL93
_computing_structure_refinement
;SHELX76 (Sheldrick, 1976) with
final cycles from SHELXL93 (Sheldrick, 1993)
;
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8650
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   \y-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       plates
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         '0.737 (1.28\%A from Rh)'
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_hydrogen_treatment
; Riding phenyl H atoms assigned a common
refined isotropic thermal parameter
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         2196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_obs          0.0683
_refine_ls_shift/esd_max         -0.057
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^) + (0.100P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.1546
_reflns_number_observed          2196
_reflns_number_total             8069
_reflns_observed_criterion       F>5\s(F)
_cod_data_source_file            li1107.cif
_cod_data_source_block           djc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4553.(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009977