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_7706078
_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
_audit_creation_date             2020-08-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-08-19 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                75.400(8)
_cell_angle_beta                 73.122(7)
_cell_angle_gamma                64.974(7)
_cell_formula_units_Z            1
_cell_length_a                   10.530(3)
_cell_length_b                   10.576(3)
_cell_length_c                   13.836(4)
_cell_measurement_reflns_used    2245
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.157
_cell_measurement_theta_min      2.183
_cell_volume                     1321.1(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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2107
_diffrn_reflns_av_unetI/netI     0.2612
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_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            28095
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         2.149
_exptl_absorpt_coefficient_mu    0.396
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       platelet
_exptl_crystal_F_000             691
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.2313
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0867P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.2172
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2733
_reflns_number_total             6513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03315d2.cif
_cod_data_source_block           '[Fe(4COOHTz)6](BF4)2_LS'
_cod_original_cell_volume        1321.2(7)
_cod_database_code               7706078
_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 O(H) groups
2. Others
 Fixed Sof: O1(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00B), C00U(H00C,H00D), C00V(H00E,H00F), C00W(H00H,H00I), C00X(H00J,
 H00K), C00Y(H00L,H00M), C010(H01A,H01B), C011(H01C,H01D), C012(H01E,H01F)
3.b Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00P(H00P), C00Q(H00Q)
3.c X=CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.d Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O2(H2)
;
_shelx_res_checksum              2951
_olex2_submission_special_instructions 'No special instructions were received'