The carbonylation of methanol catalysed by [RhI(CO)(PEt3)2]; crystal and molecular structure of [RhMeI2(CO)(PEt3)2] †
Rankin, Joanne; Benyei, Attila C.; Poole, Andrew D.; Cole-Hamilton, David J.; Journal of the Chemical Society, Dalton Transactions  (1999) 3771–; doi:10.1039/a905308e

data_7027665
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    ENTER NAME
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_publ_section_title
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 The carbonylation of methanol catalysed by [RhI(CO)(PEt3)2]; crystal and
 molecular structure of [RhMeI2(CO)(PEt3)2]&#x200A;&#x2020;
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_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3771
_journal_paper_doi               10.1039/a905308e
_journal_year                    1999
_chemical_formula_moiety         'C14 H33 I2 O P2 Rh '
_chemical_formula_sum            'C14 H33 I2 O P2 Rh'
_chemical_formula_weight         636.08
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_audit_creation_date             'Thu Jul  8 09:51:05 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 96.01(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.402(5)
_cell_length_b                   11.785(5)
_cell_length_c                   12.520(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    493.2
_cell_measurement_theta_max      12.8
_cell_measurement_theta_min      6.1
_cell_volume                     1086.1(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      493.2
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.00860
_diffrn_orient_matrix_UB_12      -0.03058
_diffrn_orient_matrix_UB_13      -0.07484
_diffrn_orient_matrix_UB_21      0.02220
_diffrn_orient_matrix_UB_22      0.07776
_diffrn_orient_matrix_UB_23      -0.02791
_diffrn_orient_matrix_UB_31      0.13374
_diffrn_orient_matrix_UB_32      -0.01478
_diffrn_orient_matrix_UB_33      0.00835
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  4.90
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2787
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.51
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.771
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_description       block
_exptl_crystal_F_000             612.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         1.29
_refine_diff_density_min         -1.19
_refine_ls_extinction_coef       4.80711
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   4.042
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2453
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0263
_refine_ls_shift/esd_max         0.0340
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0272
_reflns_number_observed          2453
_reflns_number_total             2598
_reflns_observed_criterion       3.00
_cod_data_source_file            905308esup1.cif
_cod_data_source_block           9/05308E_Cole-Hamilton
_cod_original_cell_volume        1086.2(9)
_cod_original_sg_symbol_H-M      'P n        '
_cod_original_formula_sum        'C14 H33 I2 O P2 Rh '
_cod_database_code               7027665