Spin switching in tris(8-aminoquinoline)iron(ii)(BPh<sub>4</sub>)<sub>2</sub>: quantitative guest-losing dependent spin crossover properties and single-crystal-to-single-crystal transformation.
Yang, Feng-Lei; Chen, Xin; Wu, Wen-Hao; Zhang, Jing-Hang; Zhao, Xiang-Mei; Shi, Yan-Hui; Shen, Fei; Dalton transactions (Cambridge, England : 2003) 48 (2018) 231–241; doi:10.1039/c8dt03584a

data_7048131
_publ_section_title
;
 Spin switching in
 tris(8-aminoquinoline)iron(ii)(BPh<sub>4</sub>)<sub>2</sub>: quantitative
 guest-losing dependent spin crossover properties and
 single-crystal-to-single-crystal transformation.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              231
_journal_page_last               241
_journal_paper_doi               10.1039/c8dt03584a
_journal_volume                  48
_journal_year                    2018
_chemical_formula_moiety         'C27 H24 Fe N6, 2(C24 H20 B)'
_chemical_formula_sum            'C75 H64 B2 Fe N6'
_chemical_formula_weight         1126.79
_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_date             2018-10-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-26 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.852(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2941(4)
_cell_length_b                   33.9568(11)
_cell_length_c                   19.0280(8)
_cell_measurement_reflns_used    6298
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.0102
_cell_measurement_theta_min      2.8043
_cell_volume                     6098.3(5)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_Laue_measured_fraction_full 0.891
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31032
_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.810
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9667
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         9577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0956
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7203
_reflns_number_total             9577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03584a2.cif
_cod_data_source_block           p_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7048130--7048134.cif.'
_cod_original_cell_volume        6098.3(4)
_cod_database_code               7048131
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.891
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), N6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C68(H68), C73(H73), C102(H102), C122(H122), C186(H186), C211(H211),
 C213(H213), C215(H215), C236(H236), C238(H238), C246(H246), C269(H269),
 C270(H270), C272(H272), C301(H301), C308(H308), C310(H310), C317(H317),
 C46(H46), C53(H53), C54(H54), C60(H60), C67(H67), C80(H80), C97(H97), C98(H98),
  C101(H101), C129(H129), C147(H147), C168(H168), C183(H183), C203(H203),
 C222(H222), C241(H241), C265(H265), C288(H288), C300(H300), C331(H331),
 C32(H32), C61(H61), C139(H139), C152(H152), C159(H159), C181(H181), C188(H188),
  C195(H195), C197(H197), C220(H220), C255(H255), C260(H260), C271(H271),
 C286(H286), C297(H297), C311(H311), C315(H315), C321(H321), C330(H330),
 C345(H345)
;
_shelx_res_checksum              72996
_olex2_submission_special_instructions 'No special instructions were received'