Diiron(ii) pentacarbonyl complexes as CO-releasing molecules: their synthesis, characterization, CO-releasing behaviour and biocompatibility.
Xiao, Zhiyin; Jiang, Ran; Jin, Jing; Yang, Xiuqin; Xu, Binyu; Liu, Xiaoming; He, Yabing; He, Yi; Dalton transactions (Cambridge, England : 2003) 48 (2019) 468–477; doi:10.1039/c8dt03982h

data_7048283
_publ_section_title
;
 Diiron(ii) pentacarbonyl complexes as CO-releasing molecules: their
 synthesis, characterization, CO-releasing behaviour and biocompatibility.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              468
_journal_page_last               477
_journal_paper_doi               10.1039/c8dt03982h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C18 H30 Br4 Fe4 O6 S6'
_chemical_formula_sum            'C18 H30 Br4 Fe4 O6 S6'
_chemical_formula_weight         1077.78
_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     direct
_audit_creation_date             2017-11-29
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-06-12 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                79.277(11)
_cell_angle_beta                 80.459(11)
_cell_angle_gamma                65.816(12)
_cell_formula_units_Z            2
_cell_length_a                   9.9734(12)
_cell_length_b                   11.7281(15)
_cell_length_c                   17.300(2)
_cell_measurement_reflns_used    728
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.4650
_cell_measurement_theta_min      4.1260
_cell_volume                     1804.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0802
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.2420
_diffrn_reflns_av_unetI/netI     0.4302
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12142
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.405
_diffrn_reflns_theta_min         4.621
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    21.332
_exptl_absorpt_correction_T_max  0.278
_exptl_absorpt_correction_T_min  0.088
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6949
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.3573
_refine_ls_R_factor_gt           0.1188
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0895P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.3574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1439
_reflns_number_total             6949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03982h2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7048280--7048283.cif.'
_cod_database_code               7048283
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C12, C13
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 C1, O1
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 C18, O6
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 C8, C9
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 C2, O2
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 C4, C5
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 C3, O3
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
3. Uiso/Uaniso restraints and constraints
C12 \\sim C13: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
C1 \\sim O1: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
C18 \\sim O6: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
C8 \\sim C9: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
C2 \\sim O2: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
C4 \\sim C5: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
C3 \\sim O3: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C13) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C12(H12A,H12B), C14(H14A,H14B),
 C16(H16A,H16B)
4.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'