A (2-(Naphthalen-2-yl)phenyl)rhodium(I) Complex formed by a Proposed Intramolecular 1,4-Ortho-to-Ortho’ Rh Metal-atom Migration and its Efficacy as an Initiator in the Controlled Stereospecific Polymerisation of Phenylacetylene
Tan, Nicholas Sheng Long; Nealon, Gareth; Lynam, Jason Martin; Sobolev, Alexandre N.; Rowles, Matthew Ryan; Ogden, Mark Ian; Massi, Massimiliano; Lowe, Andrew B.; Dalton Transactions  (2019) –; doi:10.1039/C9DT02953B

data_7701392
_publ_section_title
;
 A (2-(Naphthalen-2-yl)phenyl)rhodium(I) Complex formed by a Proposed
 Intramolecular 1,4-Ortho-to-Ortho&#x2019; Rh Metal-atom Migration and its
 Efficacy as an Initiator in the Controlled Stereospecific Polymerisation
 of Phenylacetylene
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT02953B
_journal_year                    2019
_chemical_formula_moiety         'C41 H31 F3 P Rh, C H2 Cl2'
_chemical_formula_sum            'C42 H33 Cl2 F3 P Rh'
_chemical_formula_weight         799.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-12 deposited with the CCDC.    2019-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.153(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7509(1)
_cell_length_b                   21.0929(2)
_cell_length_c                   13.9381(1)
_cell_measurement_reflns_used    26188
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.619
_cell_measurement_theta_min      2.376
_cell_volume                     3434.80(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0050639
_diffrn_orient_matrix_UB_12      0.0333009
_diffrn_orient_matrix_UB_13      0.0060283
_diffrn_orient_matrix_UB_21      -0.0587825
_diffrn_orient_matrix_UB_22      0.0018415
_diffrn_orient_matrix_UB_23      0.0071099
_diffrn_orient_matrix_UB_31      0.0142871
_diffrn_orient_matrix_UB_32      -0.0042495
_diffrn_orient_matrix_UB_33      0.0503401
_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  0.0492
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            71355
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.353
_diffrn_reflns_theta_min         2.398
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.93824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       needle
_exptl_crystal_F_000             1624
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.099
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         11686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0443P)^2^+4.4300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9483
_reflns_number_total             11686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02953b2.cif
_cod_data_source_block           mxm379nt
_cod_database_code               7701392
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.930
_shelx_res_checksum              36321