Mononuclear complexes of a tridentate redox-active ligand with sulfonamido groups: structure, properties, and reactivity.
Cook, Sarah A.; Bogart, Justin A.; Levi, Noam; Weitz, Andrew C.; Moore, Curtis; Rheingold, Arnold L.; Ziller, Joseph W.; Hendrich, Michael P.; Borovik, A. S.; Chemical science 9 (2018) 6540–6547; doi:10.1039/c7sc05445a

data_1549659
_publ_section_title
;
 Mononuclear complexes of a tridentate redox-active ligand with
 sulfonamido groups: structure, properties, and reactivity.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              6540
_journal_page_last               6547
_journal_paper_doi               10.1039/c7sc05445a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C59 H93 Fe N5 O6 S2'
_chemical_formula_weight         1088.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-21 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                107.6055(12)
_cell_angle_beta                 100.0237(12)
_cell_angle_gamma                93.8094(12)
_cell_formula_units_Z            2
_cell_length_a                   9.4615(9)
_cell_length_b                   18.3994(18)
_cell_length_c                   18.7650(19)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.25
_cell_volume                     3041.4(5)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35138
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.276
_diffrn_reflns_theta_min         1.896
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.232
_refine_diff_density_max         2.083
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         14496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1208P)^2^+7.8673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11205
_reflns_number_total             14496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc05445a2.cif
_cod_data_source_block           asb466
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1549655--1549660.cif.
;
_cod_database_code               1549659
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.838
_shelx_estimated_absorpt_t_max   0.920
_exptl_absorpt_special_details
; 
Reflections not merged. 35138 Corrected reflections written to 
file asb466s.hkl. Estimated minimum and maximum transmission: 
0.6906  0.7457. The ratio (0.9261) of these values is more reliable 
than their absolute values. Additional spherical absorption correction 
applied with mu*r =  0.2000. Lambda/2 correction factor = 0.00150 
;
_shelx_res_checksum              86190