C-Halide bond cleavage by a two-coordinate iron(i) complex.
Werncke, C. G.; Pfeiffer, J.; Müller, I; Vendier, L.; Sabo-Etienne, S; Bontemps, S.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1757–1765; doi:10.1039/c8dt05002c

data_7048545
_publ_section_title
;
 C-Halide bond cleavage by a two-coordinate iron(i) complex.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1757
_journal_page_last               1765
_journal_paper_doi               10.1039/c8dt05002c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C24 H53 Fe K0.5 N2 O3 Si4, C6 H12 K0.5 O3'
_chemical_formula_sum            'C30 H65 Fe K N2 O6 Si4'
_chemical_formula_weight         757.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-11-08
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2018-11-08 deposited with the CCDC.
2019-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.968(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1672(4)
_cell_length_b                   23.7130(9)
_cell_length_c                   17.7834(9)
_cell_measurement_reflns_used    7221
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.18
_cell_volume                     4281.7(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53588
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.258
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1312 before and 0.0470 after correction. The Ratio of minimum to maximum transmission is 0.9178. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         9340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0453P)^2^+3.3890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7141
_reflns_number_total             9340
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05002c2.cif
_cod_data_source_block           k(18c6)_feph_(6)
_cod_depositor_comments
'Adding full bibliography for 7048542--7048549.cif.'
_cod_database_code               7048545
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.829
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00A(0.6) H00B(0.6) H00C(0.4) H00D(0.4) H00E(0.6) H00F(0.6)
 H00G(0.4) H00H(0.4) H00I(0.4) H00J(0.4) H00K(0.6) H00L(0.6) O00H(0.4)
 C018(0.6) H01A(0.6) H01B(0.6) C019(0.6) H01C(0.6) H01D(0.6) O00G(0.6)
 C0AA(0.4) H0AA(0.4) H0AB(0.4) C1AA(0.4) H1AA(0.4) H1AB(0.4)
3.a Secondary CH2 refined with riding coordinates:
 C0(H0A,H0B), C00N(H00A,H00B), C00N(H00C,H00D), C00U(H00E,H00F), C00U(H00G,
 H00H), C00W(H00I,H00J), C00W(H00K,H00L), C018(H01A,H01B), C019(H01C,H01D),
 C0AA(H0AA,H0AB), C1AA(H1AA,H1AB), C00I(H00N,H00M), C00L(H00O,H00P), C00M(H00Q,
 H00R), C00P(H00S,H00T), C00Y(H00U,H00V), C011(H01E,H01F)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13B,H13A,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C)
;
_shelx_res_checksum              46567
_olex2_submission_special_instructions 'No special instructions were received'