Hysteretic Spin Crossover in Two-Dimensional (2D) Hofmann-Type Coordination Polymers.
Liu, Wei; Wang, Lu; Su, Yu-Jun; Chen, Yan-Cong; Tucek, Jiri; Zboril, Radek; Ni, Zhao-Ping; Tong, Ming-Liang; Inorganic chemistry 54 (2015) 8711–8716; doi:10.1021/acs.inorgchem.5b01341

data_4344054
_publ_section_title
;
 Hysteretic Spin Crossover in Two-Dimensional (2D) Hofmann-Type
 Coordination Polymers.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8711
_journal_page_last               8716
_journal_paper_doi               10.1021/acs.inorgchem.5b01341
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C14 H12 Fe N8 Ni'
_chemical_formula_sum            'C14 H12 Fe N8 Ni'
_chemical_formula_weight         406.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-07-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.715(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.5187(19)
_cell_length_b                   6.9647(9)
_cell_length_c                   7.0685(9)
_cell_measurement_temperature    120(2)
_cell_volume                     757.07(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_laue_measured_fraction_full 0.986
_diffrn_reflns_laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1915
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        60.770
_diffrn_reflns_theta_max         60.770
_diffrn_reflns_theta_min         5.754
_exptl_absorpt_coefficient_mu    9.355
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.39418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         623
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0846P)^2^+1.6177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                597
_reflns_number_total             623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01341_si_002.cif
_cod_data_source_block           120K
_cod_depositor_comments
'Adding full bibliography for 4344054--4344055.cif.'
_cod_database_code               4344054
_shelx_estimated_absorpt_t_max   0.400
_shelx_estimated_absorpt_t_min   0.212
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid bond restraints
 N3, C3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Riding coordinates:
 N3(H3)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6)
;
_shelx_res_checksum              84706
_shelx_hkl_checksum              23836
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'