Rhodium(I) Complexes of Tridentate N-Donor Ligands and Their Supramolecular Assembly Studies.
Chan, Alan Kwun-Wa; Wu, Di; Wong, Keith Man-Chung; Yam, Vivian Wing-Wah; Inorganic chemistry 55 (2016) 3685–3691; doi:10.1021/acs.inorgchem.6b00289

data_4347527
_publ_section_title
;
 Rhodium(I) Complexes of Tridentate N-Donor Ligands and Their
 Supramolecular Assembly Studies.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3685
_journal_page_last               3691
_journal_paper_doi               10.1021/acs.inorgchem.6b00289
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C16 H11 N3 O Rh, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C19 H14 F3 N4 O4 Rh S'
_chemical_formula_weight         554.31
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.382(6)
_cell_length_b                   6.5740(13)
_cell_length_c                   22.388(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3999.5(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_radiation_wavelength     0.85000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4717
_diffrn_reflns_theta_full        26.90
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.636
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_refine_diff_density_max         1.867
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         4717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+181.7124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                3990
_reflns_number_total             4717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00289_si_002.cif
_cod_data_source_block           alan1
_cod_original_cell_volume        3999.5(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347527