A hexadentate bis(thiosemicarbazonato) ligand: rhenium(V), iron(III) and cobalt(III) complexes.
Paterson, Brett M.; White, Jonathan M.; Donnelly, Paul S.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2831–2837; doi:10.1039/b922127a

data_7024861
_publ_section_title
;
 A hexadentate bis(thiosemicarbazonato) ligand: rhenium(V), iron(III) and
 cobalt(III) complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2831
_journal_page_last               2837
_journal_paper_doi               10.1039/b922127a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C44 H58 B Cl2 N8 Re S2'
_chemical_formula_weight         1031.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.6900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.62030(10)
_cell_length_b                   20.2158(2)
_cell_length_c                   19.8643(2)
_cell_measurement_reflns_used    9683
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.0960
_cell_measurement_theta_min      4.1733
_cell_volume                     4624.43(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
'Oxford Diffraction Gemini-S CCD-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16886
_diffrn_reflns_theta_full        67.48
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    7.356
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.238
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.2895
_exptl_crystal_size_mid          0.1520
_exptl_crystal_size_min          0.0140
_refine_diff_density_max         2.071
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8134
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+71.5720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                6606
_reflns_number_total             8134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922127a.txt
_cod_data_source_block           jmwpd87
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7024861