A pentacoordinated norbornenyl-acyl-rhodium(iii) complex as a likely intermediate in the catalytic hydroacylation of norbornadiene.
Almenara, N.; Ibarlucea, L.; Mendicute-Fierro, C; Seco, J. M.; Rodríguez-Diéguez, A; Garralda, M. A.; Huertos, M. A.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18502–18509; doi:10.1039/c6dt03778j

data_7040962
_publ_section_title
;
 A pentacoordinated norbornenyl-acyl-rhodium(iii) complex as a likely
 intermediate in the catalytic hydroacylation of norbornadiene.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18502
_journal_page_last               18509
_journal_paper_doi               10.1039/c6dt03778j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C48 H34 Cl5 F6 N O P2 Rh'
_chemical_formula_weight         1096.86
_chemical_name_systematic
;
 ?
;
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_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-09-21 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_measurement_theta_min      2.14
_cell_volume                     7892.1(10)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker Apex II'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
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_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1540
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_Laue_measured_fraction_full 0.802
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_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49832
_diffrn_reflns_point_group_measured_fraction_full 0.787
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         23.345
_diffrn_reflns_theta_min         2.384
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.75
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.655
_refine_diff_density_min         -4.627
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;
 Flack x determined using 2010 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.55(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5705
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0932
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1761P)^2^+12.8207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2420
_reflns_Friedel_coverage         0.885
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_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                5056
_reflns_number_total             5705
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           Compound3
_cod_depositor_comments
'Adding full bibliography for 7040960--7040962.cif.'
_cod_database_code               7040962
_shelxl_version_number           2014-3
_shelx_res_checksum              22665