Polymorphism-Dependent Spin-Crossover: Hysteretic Two-Step Spin Transition with an Ordered [HS-HS-LS] Intermediate Phase.
Luan, Jie; Zhou, Jian; Liu, Zhan; Zhu, Bowen; Wang, Huisi; Bao, Xin; Liu, Wei; Tong, Ming-Liang; Peng, Guo; Peng, Haonan; Salmon, Lionel; Bousseksou, Azzedine; Inorganic chemistry 54 (2015) 5145–5147; doi:10.1021/acs.inorgchem.5b00629

data_4346151
_publ_section_title
;
 Polymorphism-Dependent Spin-Crossover: Hysteretic Two-Step Spin
 Transition with an Ordered [HS-HS-LS] Intermediate Phase.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5145
_journal_page_last               5147
_journal_paper_doi               10.1021/acs.inorgchem.5b00629
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C18 H22 Fe N6 Se2'
_chemical_formula_sum            'C18 H22 Fe N6 Se2'
_chemical_formula_weight         536.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-03-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 124.424(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8587(15)
_cell_length_b                   7.6812(5)
_cell_length_c                   15.6355(9)
_cell_measurement_temperature    173
_cell_volume                     2066.4(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.974
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5175
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         25.693
_diffrn_reflns_theta_min         3.159
_exptl_absorpt_coefficient_mu    4.268
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6221
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.0
_exptl_crystal_size_mid          0.0
_exptl_crystal_size_min          0.0
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0180P)^2^+4.7100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1586
_reflns_number_total             1923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00629_si_002.cif
_cod_data_source_block           1b_173K
_cod_database_code               4346151
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C1(H1), C4(H4)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_shelx_res_checksum              89593
_shelx_hkl_checksum              66905
_olex2_submission_special_instructions 'No special instructions were received'