A switchable iron-based coordination polymer toward reversible acetonitrile electro-optical readout.
Resines-Urien, Esther; Burzurí, Enrique; Fernandez-Bartolome, Estefania; García García-Tuñón, Miguel Ángel; de la Presa, Patricia; Poloni, Roberta; Teat, Simon J.; Costa, Jose Sanchez; Chemical science 10 (2019) 6612–6616; doi:10.1039/c9sc02522g

data_1555255
_publ_section_title
;
 A switchable iron-based coordination polymer toward reversible
 acetonitrile electro-optical readout.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              6612
_journal_page_last               6616
_journal_paper_doi               10.1039/c9sc02522g
_journal_volume                  10
_journal_year                    2019
_chemical_formula_moiety         '2(B F4), C8 H11 Fe N4 O2, 2(C2 H1.5 N)'
_chemical_formula_sum            'C12 H14 B2 F8 Fe N6 O2'
_chemical_formula_weight         503.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-01-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-01 deposited with the CCDC.	2019-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2430(17)
_cell_length_b                   12.882(2)
_cell_length_c                   23.908(6)
_cell_measurement_reflns_used    3634
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      75.2900
_cell_measurement_theta_min      3.2152
_cell_volume                     2230.7(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      250.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15810
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.339
_diffrn_reflns_theta_min         3.337
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.80
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1102
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0897
_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^)+(0.1785P)^2^+13.8267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2520
_refine_ls_wR_factor_ref         0.2711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                862
_reflns_number_total             1102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc02522g4.cif
_cod_data_source_block           01788_250k_0m
_cod_original_cell_volume        2230.8(9)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               1555255
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-H1A = H1B-O1
 0.88 with sigma of 0.02
3. Others
 Fixed Sof: H3A(0.25) H3B(0.25) H3C(0.25) H5A(0.25) H5B(0.25) H5C(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1)
4.b Idealised Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C)
;
_shelx_res_checksum              80950
_olex2_submission_special_instructions 'No special instructions were received'