Toward biocompatible dinitrosyl iron complexes: sugar-appended thiolates.
Pulukkody, Randara; Chupik, Rachel B.; Montalvo, Steven K.; Khan, Sarosh; Bhuvanesh, Nattamai; Lim, Soon-Mi; Darensbourg, Marcetta Y.; Chemical communications (Cambridge, England) 53 (2017) 1180–1183; doi:10.1039/c6cc08659d

data_7119370
_publ_section_title
;
 Toward biocompatible dinitrosyl iron complexes: sugar-appended thiolates.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1180
_journal_page_last               1183
_journal_paper_doi               10.1039/c6cc08659d
_journal_volume                  53
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_sum            'C35 H43 Fe N4 O11 S'
_chemical_formula_weight         783.64
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-10-26 deposited with the CCDC.
2016-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0301(13)
_cell_length_b                   16.641(2)
_cell_length_c                   25.460(4)
_cell_measurement_reflns_used    9351
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      35.51
_cell_measurement_theta_min      2.57
_cell_volume                     3825.9(9)
_computing_cell_refinement
; 
  APEX-II(BRUKER-NONIUS, 2003) 
;
_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2003)'
_computing_data_reduction        APEX-II
_computing_molecular_graphics    Olex2
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            196391
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.998
_diffrn_reflns_theta_min         1.462
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.530
_exptl_crystal_size_min          0.250
_exptl_transmission_factor_max   0.3571
_exptl_transmission_factor_min   0.0812
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
; 
 Flack x determined using 6543 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.021(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         16862
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.4042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0949
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                15383
_reflns_number_total             16862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc08659d2.cif
_cod_data_source_block           glu
_cod_depositor_comments          'Adding full bibliography for 7119370.cif.'
_cod_original_cell_volume        3826.0(9)
_cod_database_code               7119370
_shelx_estimated_absorpt_t_min   0.763
_shelx_estimated_absorpt_t_max   0.883
_shelxl_version_number           2013-4
_shelx_res_checksum              68832
_shelx_hkl_checksum              7714