Unprecedented bistability domain and interplay between spin crossover and polymorphism in a mononuclear iron(ii) complex.
Bushuev, Mark B.; Daletsky, Vasiliy A.; Pishchur, Denis P.; Gatilov, Yuri V.; Korolkov, Ilya V.; Nikolaenkova, Elena B.; Krivopalov, Viktor P.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 3906–3910; doi:10.1039/c3dt53440e

data_7028487
_publ_section_title
;
 Unprecedented bistability domain and interplay between spin crossover and
 polymorphism in a mononuclear iron(ii) complex.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3906
_journal_page_last               3910
_journal_paper_doi               10.1039/c3dt53440e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C30 H30 Fe N10 2+, (B F4 1-)2, 0.11(H2 O)'
_chemical_formula_sum            'C30 H30.22 B2 F8 Fe N10 O1.11'
_chemical_formula_weight         778.06
_chemical_name_systematic
; 
Bis[4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(pyridin-2-yl)-6-methylpyrimidine]
iron(II) ditetrafluoroborate hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.034(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.035(2)
_cell_length_b                   19.525(4)
_cell_length_c                   15.481(2)
_cell_measurement_reflns_used    1221
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.80
_cell_measurement_theta_min      2.50
_cell_volume                     3459.1(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1489
_diffrn_reflns_av_sigmaI/netI    0.2126
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19935
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1555.4
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.159
_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     494
_refine_ls_number_reflns         6041
_refine_ls_number_restraints     319
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1964
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.2104
_reflns_number_gt                2643
_reflns_number_total             6041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53440e.txt
_cod_data_source_block           op234
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3459.2(10)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7028487