Rhenium(i) phenanthrolines bearing electron withdrawing CF3 substituents: synthesis, characterization and biological evaluation
Redshaw, Carl; Watkins, Scott; Humphrey, Simon M.; Bulman Page, Philip C.; Ashby, Shane; Chao, Yimin; Herbert, Christopher J.; Mueller, Anja; RSC Advances 3 (2013) 23963–; doi:10.1039/c3ra43207f

data_7239173
_publ_section_title
;
 Rhenium(i) phenanthrolines bearing electron withdrawing CF3 substituents:
 synthesis, characterization and biological evaluation
;
_journal_issue                   46
_journal_name_full               'RSC Advances'
_journal_page_first              23963
_journal_paper_doi               10.1039/c3ra43207f
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C41 H22 Cl F6 N2 O3 Re, C7 H8'
_chemical_formula_sum            'C48 H30 Cl F6 N2 O3 Re'
_chemical_formula_weight         1018.39
_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_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                75.4887(6)
_cell_angle_beta                 70.9784(6)
_cell_angle_gamma                81.8128(7)
_cell_formula_units_Z            2
_cell_length_a                   13.05750(10)
_cell_length_b                   13.1701(2)
_cell_length_c                   13.9178(2)
_cell_measurement_reflns_used    16350
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     2185.72(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23672
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    2.909
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.360
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         9973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0430P)^2^+4.0584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                9183
_reflns_number_total             9973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43207f.txt
_cod_data_source_block           cr0302
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239173