C(naphthyl)‒H bond activation by rhodium: isolation, characterization and TD-DFT study of the cyclometallates
Narayan Biswas, Achintesh; Das, Purak; Sengupta, Sandip; Choudhury, Amitava; Bandyopadhyay, Pinaki; RSC Advances 1 (2011) 1279–; doi:10.1039/c1ra00572c

data_7238440
_publ_section_title
;
 C(naphthyl)--H bond activation by rhodium: isolation, characterization
 and TD-DFT study of the cyclometallates
;
_journal_issue                   7
_journal_name_full               'RSC Advances'
_journal_page_first              1279
_journal_paper_doi               10.1039/c1ra00572c
_journal_volume                  1
_journal_year                    2011
_chemical_formula_moiety         'C53 H42 Cl N2 O P2 Rh'
_chemical_formula_sum            'C53 H42 Cl N2 O P2 Rh'
_chemical_formula_weight         923.19
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                108.857(4)
_cell_angle_beta                 99.704(5)
_cell_angle_gamma                100.613(5)
_cell_formula_units_Z            2
_cell_length_a                   11.116(3)
_cell_length_b                   11.742(4)
_cell_length_c                   18.141(6)
_cell_measurement_reflns_used    7668
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.33
_cell_volume                     2135.2(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20530
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0561P)^2^+0.1733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                5819
_reflns_number_total             7501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ra00572c.txt
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2135.2(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238440