Rhodium complexes containing the hybrid P,O ligand PPh2NHC(O)Me or its anion, [PPh2NC(O)Me]‒
Braunstein, Pierre; Heaton, Brian T.; Jacob, Chacko; Manzi, Lucia; Morise, Xavier; Dalton Transactions  (2003) 1396–1401; doi:10.1039/b208735a

data_7012208
_publ_section_title
;
 Rhodium complexes containing the hybrid P,O ligand PPh2NHC(O)Me or its
 anion, [PPh2N&#xE0F1;C(&#xE0F1;O)Me]--
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1396
_journal_page_last               1401
_journal_paper_doi               10.1039/b208735a
_journal_year                    2003
_chemical_formula_moiety         'C16 H16 N O2 P Cl3 Rh'
_chemical_formula_sum            'C16 H16 Cl3 N O2 P Rh'
_chemical_formula_weight         494.55
_chemical_name_systematic        ' ?'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 102.916(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5442(2)
_cell_length_b                   16.4222(4)
_cell_length_c                   13.2981(2)
_cell_measurement_reflns_used    17433
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.4
_cell_volume                     2031.57(10)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
180 frames, 30 sec/frame, delta phi = 1.0 deg. Each frame measured 2 times.
Detector to crystal distance 25 mm.
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17433
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.841
_refine_diff_density_min         -1.368
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/esd_mean        0.002
_refine_ls_shift/su_max          0.053
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0016 Fo^4^)+4.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.072
_refine_ls_wR_factor_ref         0.070
_reflns_number_gt                3550
_reflns_number_total             4744
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b208735a.txt
_cod_data_source_block           st198
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^)+0.0016
Fo^4^)+4.0' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0016 Fo^4^)+4.0'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2031.6(2)
_cod_original_formula_sum        'C16 H16 N O2 P Cl3 Rh'
_cod_database_code               7012208