Iron(ii) spin crossover complexes with diaminonaphthalene-based Schiff base-like ligands: mononuclear complexes.
Lochenie, Charles; Heinz, Julia; Milius, Wolfgang; Weber, Birgit; Dalton transactions (Cambridge, England : 2003) 44 (2015) 18065–18077; doi:10.1039/c5dt03048j

data_7036608
_publ_section_title
;
 Iron(ii) spin crossover complexes with diaminonaphthalene-based Schiff
 base-like ligands: mononuclear complexes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18065
_journal_page_last               18077
_journal_paper_doi               10.1039/c5dt03048j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C44 H40 Fe2 N4 O13'
_chemical_formula_sum            'C44 H40 Fe2 N4 O13'
_chemical_formula_weight         944.50
_chemical_name_common            (\m-O)[FeL20i]
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-11-10
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-08-07 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                89.132(10)
_cell_angle_beta                 85.598(10)
_cell_angle_gamma                85.422(10)
_cell_formula_units_Z            2
_cell_length_a                   9.027(1)
_cell_length_b                   12.475(1)
_cell_length_c                   17.885(2)
_cell_measurement_reflns_used    20041
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      1.6
_cell_volume                     2001.6(4)
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1198
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_Laue_measured_fraction_full 0.981
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25770
_diffrn_reflns_point_group_measured_fraction_full 0.981
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_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.064
_diffrn_reflns_theta_min         1.638
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.9076
_exptl_absorpt_correction_T_min  0.7412
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_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.292
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.097
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0861
_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^)+(0.1645P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4866
_reflns_number_total             8940
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7036604--7036611.cif.'
_cod_database_code               7036608
_shelx_res_checksum              80654