Guest-tuned spin crossover in flexible supramolecular assemblies templated by a halide (Cl(-), Br(-) or I(-)).
Darawsheh, M. D.; Barrios, L. A.; Roubeau, O.; Teat, S. J.; Aromí, G; Chemical communications (Cambridge, England) 53 (2017) 569–572; doi:10.1039/c6cc08906b

data_7119258
_publ_section_title
;
 Guest-tuned spin crossover in flexible supramolecular assemblies
 templated by a halide (Cl(-), Br(-) or I(-)).
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              569
_journal_page_last               572
_journal_paper_doi               10.1039/c6cc08906b
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety
'2(C66 H48 Fe N18), 2(C3 H6 O), 2(C H4 O), 3I, 0.6(I3), 0.8(H O), 1.2(H2 O)'
_chemical_formula_sum            'C140 H119.2 Fe2 I4.8 N36 O6'
_chemical_formula_weight         3126.77
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-10-28 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.448(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.9867(8)
_cell_length_b                   13.4513(5)
_cell_length_c                   40.6047(14)
_cell_measurement_reflns_used    9405
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      2.52
_cell_volume                     13097.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'shutterless /f and /w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            83698
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         28.967
_diffrn_reflns_theta_min         2.127
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       plate
_exptl_crystal_F_000             6270
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.387
_refine_diff_density_min         -3.425
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.00020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         13380
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0844
_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^)+(0.0782P)^2^+317.5933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10068
_reflns_number_total             13380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc08906b2.cif
_cod_data_source_block           md521a2
_cod_original_formula_sum        'C140 H119.20 Fe2 I4.80 N36 O6'
_cod_database_code               7119258
_shelx_estimated_absorpt_t_min   0.842
_shelx_estimated_absorpt_t_max   0.982
_shelxl_version_number           2014-3
_shelx_res_checksum              91641
_shelx_hkl_checksum              61983