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_1548705
_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         'C22 H22 Fe N8 O, 2(F6 P)'
_chemical_formula_sum            'C22 H22 F12 Fe N8 O P2'
_chemical_formula_weight         760.27
_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   geom
_audit_update_record
;
2017-12-18 deposited with the CCDC.
2018-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.431(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7083(5)
_cell_length_b                   13.7335(7)
_cell_length_c                   23.8833(12)
_cell_measurement_reflns_used    6291
_cell_measurement_temperature    123
_cell_measurement_theta_max      24.0139
_cell_measurement_theta_min      2.2605
_cell_volume                     2855.4(3)
_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
'SHELXL2013 (Sheldrick, 2013), 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 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            75517
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.429
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         5278
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0564P)^2^+8.2080P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                3777
_reflns_number_total             5278
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c7dt04774f2.cif
_cod_data_source_block           C2
_cod_depositor_comments
'Adding full bibliography for 1548703--1548707.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1548705
_shelxl_version_number           2014-1
_shelx_res_checksum              40511