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_7119260
_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), 2.23(P F6), 1.21(I), 0.56(I3), 2(C H4 O)'
_chemical_formula_sum            'C134 H104 F13.39 Fe2 I2.88 N36 O2 P2.23'
_chemical_formula_weight         3051.93
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                 97.682(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.3560(10)
_cell_length_b                   13.6794(7)
_cell_length_c                   39.437(2)
_cell_measurement_reflns_used    9071
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      2.77
_cell_volume                     13021.5(11)
_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 0.644
_diffrn_measured_fraction_theta_max 0.996
_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  0.0738
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.644
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            141679
_diffrn_reflns_point_group_measured_fraction_full 0.644
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         25.610
_diffrn_reflns_theta_min         2.042
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       plate
_exptl_crystal_F_000             6140
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.747
_refine_diff_density_min         -3.424
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1861
_refine_ls_number_reflns         18863
_refine_ls_number_restraints     536
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.1231
_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^)+(0.1952P)^2^+207.2605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3389
_refine_ls_wR_factor_ref         0.3705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13842
_reflns_number_total             18863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc08906b2.cif
_cod_data_source_block           md451b
_cod_database_code               7119260
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.975
_shelxl_version_number           2014-3
_shelx_res_checksum              4189
_shelx_hkl_checksum              66588