Aggregation and DNA Intercalation Properties of Di(isocyano) Rhodium(I) Diimine Complexes
Lo, Larry Tso-Lun; Chu, Wing-Kin; Tam, Chun-Yat; Yiu, Shek-Man; Ko, Chi-Chiu; Chiu, Sung-Kay; Organometallics 30 (2011) 5873–; doi:10.1021/om200723j

data_4065335
_publ_section_title
;
 Aggregation and DNA Intercalation Properties of Di(isocyano) Rhodium(I)
 Diimine Complexes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5873
_journal_paper_doi               10.1021/om200723j
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C33 H36 B F4 N4 O3 Rh'
_chemical_formula_weight         726.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 91.7411(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.18060(13)
_cell_length_b                   12.82265(19)
_cell_length_c                   31.1555(4)
_cell_measurement_reflns_used    10399
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.6230
_cell_measurement_theta_min      3.4457
_cell_volume                     3266.61(8)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd'
_computing_molecular_graphics    ortep-3
_computing_publication_material  wingx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            15093
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    4.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction Ltd'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5811
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0351P)^2^+7.0754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                5036
_reflns_number_total             5811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200723j_si_002.cif
_cod_data_source_block           031010a_larry
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4065335