Controlling Spin Switching with Anionic Supramolecular Frameworks
Pfrunder, Michael C.; Whittaker, Jacob J.; Parsons, Simon; Moubaraki, Boujemaa; Murray, Keith S.; Moggach, Stephen A.; Sharma, Neeraj; Micallef, Aaron S.; Clegg, Jack K.; McMurtrie, John C.; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c00375

data_4003507
_publ_section_title
;
 Controlling Spin Switching with Anionic Supramolecular Frameworks
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c00375
_journal_year                    2020
_chemical_formula_moiety         'C6 F3 I3, 2(I), C30 H22 Co N6'
_chemical_formula_sum            'C36 H22 Co F3 I5 N6'
_chemical_formula_weight         1289.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.717(3)
_cell_length_b                   14.2420(14)
_cell_length_c                   23.529(3)
_cell_measurement_reflns_used    1381
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.810
_cell_measurement_theta_min      3.140
_cell_volume                     6607.2(15)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.400
_diffrn_measured_fraction_theta_max 0.400
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2491
_diffrn_reflns_av_unetI/netI     0.1967
_diffrn_reflns_Laue_measured_fraction_full 0.400
_diffrn_reflns_Laue_measured_fraction_max 0.400
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4732
_diffrn_reflns_point_group_measured_fraction_full 0.400
_diffrn_reflns_point_group_measured_fraction_max 0.400
_diffrn_reflns_theta_full        20.810
_diffrn_reflns_theta_max         20.810
_diffrn_reflns_theta_min         3.140
_exptl_absorpt_coefficient_mu    5.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.207
_exptl_transmission_factor_min   0.044
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         1381
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0716
_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^)+(0.0742P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                901
_reflns_number_total             1381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            AllHPCIFs.cif
_cod_data_source_block           cotpy_2gpatrans
_cod_original_cell_volume        6607.2(16)
_cod_database_code               4003507
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details   'CrysAlis, (Oxford Diffraction, 2002)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F3) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(I1) \\sim
Ueq, Uanis(Co1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of
0.0025
Uanis(Co1) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.00005
Uanis(N6) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N1) \\sim
Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.005 and sigma
for terminal atoms of 0.0025
Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.009 and sigma for
terminal atoms of 0.0045
Uanis(N3) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.0005
Uiso(C32) = Uiso(C33) = Uiso(C34) = Uiso(C35) = Uiso(C36) = Uiso(C31)
3.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C29(H29), C24(H24), C8(H8), C28(H28), C18(H18), C17(H17), C16(H16),
 C13(H13), C30(H30), C12(H12), C19(H19), C23(H23), C9(H9), C1(H1), C22(H22),
 C14(H14), C7(H7), C15(H15), C2(H2), C3(H3), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'