Bifunctional Fe(II) spin crossover-complexes based on ω-(1<i>H</i>-tetrazol-1-yl) carboxylic acids.
Zeni, Willi; Seifried, Marco; Knoll, Christian; Welch, Jan M.; Giester, Gerald; Stöger, Berthold; Artner, Werner; Reissner, Michael; Müller, Danny; Weinberger, Peter; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17183–17193; doi:10.1039/d0dt03315d

data_7706079
_publ_section_title
;
 Bifunctional Fe(II) spin crossover-complexes based on
 \w-(1<i>H</i>-tetrazol-1-yl) carboxylic acids.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17183
_journal_page_last               17193
_journal_paper_doi               10.1039/d0dt03315d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H48 Fe N24 O12, C4 H10 O, 2(B2 F4)'
_chemical_formula_sum            'C34 H58 B2 F8 Fe N24 O13'
_chemical_formula_weight         1240.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-08-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-08-21 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                74.796(6)
_cell_angle_beta                 71.624(6)
_cell_angle_gamma                63.563(6)
_cell_formula_units_Z            1
_cell_length_a                   10.630(3)
_cell_length_b                   10.971(3)
_cell_length_c                   14.235(4)
_cell_measurement_reflns_used    2220
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.613
_cell_measurement_theta_min      2.333
_cell_volume                     1396.1(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1497
_diffrn_reflns_av_unetI/netI     0.1853
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32025
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         2.095
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       platelet
_exptl_crystal_F_000             653
_refine_diff_density_max         1.871
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.2632
_refine_ls_R_factor_gt           0.1327
_refine_ls_shift/su_max          3.691
_refine_ls_shift/su_mean         0.347
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1525P)^2^+9.1185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3257
_refine_ls_wR_factor_ref         0.3963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2942
_reflns_number_total             6916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03315d2.cif
_cod_data_source_block           '[Fe(4COOHTz)6](BF4)2_HS'
_cod_original_cell_volume        1396.1(6)
_cod_database_code               7706079
_shelx_shelxl_version_number     2018/3
_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, All O(H) groups
2. Others
 Sof(C3A')=Sof(H3A')=FVAR(1)
 Sof(C3A)=Sof(H3AA)=FVAR(2)
 Sof(F3)=Sof(F2')=1-FVAR(3)
 Sof(F3')=Sof(F2)=FVAR(3)
3.a Riding coordinates:
 C6(H6,H3), C7(H7A,H7B,H7C)
3.b Ternary CH refined with riding coordinates:
 C2A(H2AA), C3A'(H3A'), C3A(H3AA)
3.c Secondary CH2 refined with riding coordinates:
 C2B(H2BA,H2BB), C2(H2A,H2B), C4(H4A,H4B), C3B(H3BA,H3BB), C3(H3A,H3B),
 C4B(H4BA,H4BB)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1C), C1B(H1BA)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1A(H1A)
;
_shelx_res_checksum              6336
_olex2_submission_special_instructions 'No special instructions were received'