Hysteretic spin crossover in isomeric iron(ii) complexes.
Bushuev, Mark B.; Krivopalov, Viktor P.; Nikolaenkova, Elena B.; Vinogradova, Katerina A.; Gatilov, Yuri V.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9585–9591; doi:10.1039/c8dt02223b

data_7046890
_publ_section_title
;
 Hysteretic spin crossover in isomeric iron(ii) complexes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9585
_journal_page_last               9591
_journal_paper_doi               10.1039/c8dt02223b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C30 H30 N10 Fe 2+, 2(B F4 -1), C2 H6 O'
_chemical_formula_sum            'C32 H36 B2 F8 Fe N10 O'
_chemical_formula_weight         806.18
_chemical_name_systematic
'bis(2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methyl-6-(pyridin-2-yl)pyrimidine)iron(II)tetrafluoroborate  ethanol solvate (1:1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-24 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.482(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   27.4419(15)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.31
_cell_volume                     3596.0(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.313
_exptl_absorpt_coefficient_mu    0.504
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8152
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0960P)^2^+12.1400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.1941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6565
_reflns_number_total             8152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02223b2.cif
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_cod_depositor_comments          'Adding full bibliography for 7046890.cif.'
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_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              54009