Rhodium diphosphine complexes: a case study for catalyst activation and deactivation
Meißner, Antje; Alberico, Elisabetta; Drexler, Hans-Joachim; Baumann, Wolfgang; Heller, Detlef; Catal. Sci. Technol. 4 (2014) 3409–; doi:10.1039/C4CY00497C

data_1517893
_publ_section_title
;
 Rhodium diphosphine complexes: a case study for catalyst activation and
 deactivation
;
_journal_issue                   10
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              3409
_journal_paper_doi               10.1039/C4CY00497C
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C50 H47 Cl O2 P2 Rh'
_chemical_formula_weight         880.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.865(5)
_cell_angle_beta                 102.017(5)
_cell_angle_gamma                108.917(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1367(13)
_cell_length_b                   10.1518(13)
_cell_length_c                   21.075(3)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.40
_cell_measurement_theta_min      4.34
_cell_volume                     1985.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0315
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28612
_diffrn_reflns_theta_full        63.69
_diffrn_reflns_theta_max         63.69
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    5.182
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.3268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS (Bruker, 2008)'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'part of prism'
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+2.9080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                6327
_reflns_number_total             6482
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             1516137
_cod_data_source_file            c4cy00497c1.cif
_cod_data_source_block           ax0555abs2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        1985.2(4)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1517893