Bis(dimethylglyoximato-<i>N</i>,<i>N</i>')(methyl)(triphenylphosphine)rhodium(III)
Potočňák, I.; Dunaj-Jurčo, M.; Ludwig, M.; Steinborn, D.; Acta Crystallographica Section C 51 (1995) 1999–2001; doi:10.1107/S0108270195004240

data_2003997
_publ_section_title
Bis(dimethylglyoximato-<i>N</i>,<i>N</i>')(methyl)(triphenylphosphine)rhodium(III)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1999
_journal_page_last               2001
_journal_paper_doi               10.1107/S0108270195004240
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Stenborn & Ludwig (1993b)'
_chemical_formula_moiety         Rh(dmgH)~2~(PPh~3~)CH~3~
_chemical_formula_structural     Rh(dmgH)~2~(PPh~3~)CH~3~
_chemical_formula_sum            'C27 H32 N4 O4 P Rh'
_chemical_formula_weight         610.45
_chemical_name_systematic
;
Bis(dimethylglyoximato-N,N')(methyl)(triphenylphosphine)rhodium(III)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.04(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.849(2)
_cell_length_b                   15.530(3)
_cell_length_c                   10.422(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.665
_cell_measurement_theta_min      5.82
_cell_volume                     1361.8(6)
_computing_cell_refinement       'Syntex P2~1~ software'
_computing_data_collection       'Syntex P2~1~ software'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
'XFPS (Pavel\<c\'ik, Rizzoli & Andreetti, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~'
_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     .71069
_diffrn_reflns_av_R_equivalents  .0235
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -013
_diffrn_reflns_number            3450
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .725
_exptl_absorpt_correction_T_max  .991
_exptl_absorpt_correction_T_min  .895
_exptl_absorpt_correction_type
'empirical via \y scans of 10 reflections (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      1.470(10)
_exptl_crystal_density_method    'flotation in water-KI solution'
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .55
_exptl_crystal_size_min          .4
_refine_diff_density_max         .337
_refine_diff_density_min         -0.518
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .981
_refine_ls_goodness_of_fit_obs   1.012
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     345
_refine_ls_number_reflns         3257
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.387
_refine_ls_restrained_S_obs      1.012
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_obs          .0202
_refine_ls_shift/esd_max         -0.028
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0193P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         .1229
_refine_ls_wR_factor_obs         .0496
_reflns_number_observed          2990
_reflns_number_total             3264
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1053.cif
_cod_data_source_block           st7a1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003997