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_7036609
_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         'C22 H20 Fe N2 O4'
_chemical_formula_sum            'C22 H20 Fe N2 O4'
_chemical_formula_weight         432.25
_chemical_name_common            '[FeL20b]'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-03-06
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.697(5)
_cell_length_b                   15.864(5)
_cell_length_c                   10.566(5)
_cell_measurement_reflns_used    4959
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      1.28
_cell_volume                     1960.6(14)
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       Omega-Scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.4395
_diffrn_reflns_av_unetI/netI     0.1512
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24192
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.660
_diffrn_reflns_theta_min         2.163
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.618
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0851
_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^)+(0.0905P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                961
_reflns_number_total             1858
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03048j2.cif
_cod_data_source_block           j69
_cod_depositor_comments
'Adding full bibliography for 7036604--7036611.cif.'
_cod_database_code               7036609
_shelx_res_checksum              64818