Bis(dimethylglyoximato-<i>N</i>,<i>N</i>')(isopropyl)(triphenylphosphine)rhodium(III)
Dunaj-Jurčo, M.; Mikloš, D.; Potočňák, I.; Ludwig, M.; Steinborn, D.; Acta Crystallographica Section C 52 (1996) 315–317; doi:10.1107/S0108270195007475

data_2004512
_publ_section_title
Bis(dimethylglyoximato-<i>N</i>,<i>N</i>')(isopropyl)(triphenylphosphine)rhodium(III)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              315
_journal_page_last               317
_journal_paper_doi               10.1107/S0108270195007475
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C29 H36 N4 O4 P Rh'
_chemical_formula_structural     Rh(dmgH)~2~(PPh~3~)C(CH~3~)~2~
_chemical_formula_sum            'C29 H35 N4 O4 P Rh'
_chemical_formula_weight         638.49
_chemical_name_systematic
;
Bis(dimethylglyoximato-N,N')(triphenylphosphine)(isopropyl)rhodium(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                76.49(2)
_cell_angle_beta                 87.98(2)
_cell_angle_gamma                74.55(2)
_cell_formula_units_Z            2
_cell_length_a                   8.815(2)
_cell_length_b                   10.154(2)
_cell_length_c                   17.277(4)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.63
_cell_measurement_theta_min      6.34
_cell_volume                     1448.7(6)
_computing_cell_refinement       'SYNTEX P21 software'
_computing_data_collection       'SYNTEX P21 software'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'XFPS (Pavel\<c\'ik, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~ diffractometer'
_diffrn_measurement_method       \q-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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3802
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   'empirical, \y scan (Pavel\<c\'ik, 1993)'
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_meas      1.46
_exptl_crystal_density_method    'flotation in water-KI'
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.433
_refine_diff_density_min         -0.646
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_hydrogen_treatment    'H atoms ?'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_obs          0.0469
_refine_ls_shift/esd_max         0.049
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0754P)^2^+4.0832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1322
_refine_ls_wR_factor_obs         0.1256
_reflns_number_observed          3211
_reflns_number_total             3802
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1124.cif
_cod_data_source_block           st8a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0754P)^2^+4.0832P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0754P)^2^+4.0832P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004512