Solid-state phosphorus-31 NMR spectroscopy of a multiple-spin system: an investigation of a rhodium‒triphosphine complex
Bernard, Guy M.; Feindel, Kirk W.; Wasylishen, Roderick E.; Cameron, T. Stanley; Physical Chemistry Chemical Physics 10 (2008) 5552–5563; doi:10.1039/b803596b

data_7202076
_publ_section_title
;
 Solid-state phosphorus-31 NMR spectroscopy of a multiple-spin system:
 an investigation of a rhodium--triphosphine complex
;
_journal_issue                   36
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              5552
_journal_page_last               5563
_journal_paper_doi               10.1039/b803596b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C31 H41 F6 P4 Rh '
_chemical_formula_sum            'C31 H41 F6 P4 Rh'
_chemical_formula_weight         754.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.396(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.0859(29)
_cell_length_b                   17.6276(26)
_cell_length_c                   14.3952(27)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      39.9
_cell_measurement_theta_min      39.4
_cell_volume                     3314.8(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5635
_diffrn_reflns_theta_full        67.83
_diffrn_reflns_theta_max         67.83
_diffrn_standards_decay_%        0.74
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.472
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1544.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.52
_refine_diff_density_min         -1.14
_refine_ls_extinction_coef       0.00014(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5380
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0479P)^2^+4.9016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                3706
_reflns_number_total             5380
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b803596b.txt
_cod_data_source_block           '_wasy10___________________'
_cod_original_formula_sum        'C31 H41 F6 P4 Rh '
_cod_database_code               7202076