Unprecedented Chemical Transformation of Semicarbazones Mediated by Wilkinson's Catalyst
Indrani Pal; Swati Dutta; Falguni Basuli; Savitha Goverdhan; Shie-Ming Peng; Gene-Hsiang Lee; Samaresh Bhattacharya; Inorganic Chemistry 42 (2003) 4338–4345; doi:10.1021/ic034247j

data_4313876
_publ_section_title
;
 Unprecedented Chemical Transformation of Semicarbazones Mediated by
 Wilkinson's Catalyst
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4338
_journal_page_last               4345
_journal_paper_doi               10.1021/ic034247j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C50 H47 Cl N5 O3 P2 Rh'
_chemical_formula_weight         966.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 114.370(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   24.288(5)
_cell_length_b                   17.010(5)
_cell_length_c                   25.114(5)
_cell_measurement_temperature    293(2)
_cell_volume                     9451(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.473
_diffrn_measured_fraction_theta_max 0.473
_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  0.1796
_diffrn_reflns_av_sigmaI/netI    0.1738
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12442
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.532
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3984
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.000018(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         6097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1825
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+105.3325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.2001
_reflns_number_gt                3071
_reflns_number_total             6097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034247jsi20030307_080141.cif
_cod_data_source_block           rh1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+105.3325P] 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^)+(0.0370P)^2^+105.3325P] where P=(Fo^2^+2Fc^2^)/3'.

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

2020-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C100 H94 Cl2 N10 O6 P4 Rh2'
_cod_original_formula_weight         1932.45
_cod_original_formula_units_Z            4
_cod_database_code               4313876