Multiple spin phases in a switchable Fe(ii) complex: polymorphism and symmetry breaking effects
Hang, Hao; Fei, Bin; Chen, Xiu Qin; Tong, Ming Liang; Ksenofontov, Vadim; Gural'skiy, Il’ya A.; Bao, Xin; Journal of Materials Chemistry C 6 (2018) 3352–; doi:10.1039/C7TC05111E

data_7237019
_publ_section_title
;
 Multiple spin phases in a switchable Fe(ii) complex: polymorphism and
 symmetry breaking effects
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3352
_journal_paper_doi               10.1039/C7TC05111E
_journal_volume                  6
_journal_year                    2018
_chemical_absolute_configuration unknown
_chemical_formula_moiety         '2(C9 H8 Br Fe0.5 N5)'
_chemical_formula_sum            'C18 H16 Br2 Fe N10'
_chemical_formula_weight         588.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2bc 2'
_space_group_name_H-M_alt        'P 2 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
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2017-10-30 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8257(8)
_cell_length_b                   13.4735(12)
_cell_length_c                   17.2070(16)
_cell_measurement_reflns_used    4841
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.4720
_cell_measurement_theta_min      2.8092
_cell_volume                     2046.1(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18489
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         25.491
_diffrn_reflns_theta_min         2.809
_exptl_absorpt_coefficient_mu    4.673
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.768
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.54(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     282
_refine_ls_number_reflns         3756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0191P)^2^+2.7274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                2807
_reflns_number_total             3756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc05111e2.cif
_cod_data_source_block           alpha-123K
_cod_database_code               7237019
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Others
 Fixed U12: Fe1(0) Fe2(0)
 Fixed U13: Fe1(0) Fe2(0)
 Fixed Uiso: H2(0.023) H13(0.024) H6A(0.028) H6B(0.028) H7(0.023) H15A(0.027)
 H15B(0.027) H10(0.019) H1(0.02) H3(0.026) H4(0.029) H12(0.028) H16A(0.028)
 H16B(0.028) H7A(0.046) H7B(0.046)
 Fixed X: H2(0.4554) H13(-0.0449) H6A(0.4041) H6B(0.5734) H7(0.0039)
 H15A(0.042) H15B(-0.1242) H10(0.2531) H1(0.7201) H3(0.6077) H4(0.5027)
 H12(0.0656) H16A(-0.2464) H16B(-0.1694) H7A(0.3096) H7B(0.2315)
 Fixed Y: Fe1(0.5) Fe2(0) H2(0.4546) H13(0.333) H6A(0.2842) H6B(0.3066)
 H7(0.0444) H15A(0.1992) H15B(0.1926) H10(0.0967) H1(0.4156) H3(0.127)
 H4(0.1524) H12(0.3693) H16A(0.0528) H16B(-0.0532) H7A(0.4026) H7B(0.4389)
 Fixed Z: Fe1(0.5) Fe2(0.5) H2(0.6116) H13(0.4665) H6A(0.5655) H6B(0.5949)
 H7(0.62) H15A(0.5959) H15B(0.5586) H10(0.3489) H1(0.3399) H3(0.346) H4(0.4701)
 H12(0.3461) H16A(0.5557) H16B(0.5711) H7A(0.4701) H7B(0.5494)
;
_shelx_res_checksum              1202
_shelx_hkl_checksum              9872
_olex2_submission_special_instructions 'No special instructions were received'