Insights into the ligand effects of rhodium catalysts toward reductive carbonylation of methanol to ethanol
Chen, Yingzan; Liu, Dianhua; Yu, Yi; RSC Adv. 7 (2017) 49875–; doi:10.1039/C7RA10739K

data_7229413
_publ_section_title
;
 Insights into the ligand effects of rhodium catalysts toward reductive
 carbonylation of methanol to ethanol
;
_journal_issue                   79
_journal_name_full               'RSC Adv.'
_journal_page_first              49875
_journal_paper_doi               10.1039/C7RA10739K
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C53 H44 I O3 P4 Rh2'
_chemical_formula_weight         1185.48
_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
_audit_update_record
;
2017-01-13 deposited with the CCDC.
2017-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                81.030(2)
_cell_angle_beta                 84.861(2)
_cell_angle_gamma                79.291(2)
_cell_formula_units_Z            4
_cell_length_a                   14.3031(12)
_cell_length_b                   18.7654(16)
_cell_length_c                   20.9726(17)
_cell_measurement_reflns_used    42688
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      52.87
_cell_measurement_theta_min      4.483
_cell_volume                     5452.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.1139
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38566
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.8656
_exptl_absorpt_correction_T_min  0.8001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         3.318
_refine_diff_density_min         -1.837
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         20291
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0473P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                11943
_reflns_number_total             20291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra10739k2.cif
_cod_data_source_block           mo_dm15349_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7229413