Synthesis, characterization and derivatization of hydroxyl-functionalized iron(ii) bis(NHC) complexes.
Lindhorst, Anja C.; Kaspar, Manuel; Altmann, Philipp J.; Pöthig, Alexander; Kühn, Fritz E; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1857–1867; doi:10.1039/c7dt04774f

data_1548707
_publ_section_title
;
 Synthesis, characterization and derivatization of hydroxyl-functionalized
 iron(ii) bis(NHC) complexes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1857
_journal_page_last               1867
_journal_paper_doi               10.1039/c7dt04774f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C44 H44 Fe2 N16 O2, 4(F6 P), 4(C2 H3 N)'
_chemical_formula_sum            'C52 H56 F24 Fe2 N20 O2 P4'
_chemical_formula_weight         1684.75
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2017-12-18 deposited with the CCDC.
2018-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.920(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6283(4)
_cell_length_b                   22.8419(9)
_cell_length_c                   12.9950(5)
_cell_measurement_reflns_used    9558
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.6516
_cell_measurement_theta_min      2.4106
_cell_volume                     3335.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Montel mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            89648
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.419
_exptl_crystal_size_min          0.324
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6096
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0298P)^2^+3.2282P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                5687
_reflns_number_total             6096
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c7dt04774f2.cif
_cod_data_source_block           C3
_cod_depositor_comments
'Adding full bibliography for 1548703--1548707.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1548707
_shelxl_version_number           2014-1
_shelx_res_checksum              31912