Enhancement of spin-crossover cooperativity mediated by lone pair-pi interactions and halogen bonding
Nassim Nassirini; Saeid Amani; Simon J. Teat; Olivier Roubeau; Patrick Gamez; Chem.Commun. 50 (2014) 1003–; doi:10.1039/c3cc48334g

data_7110268
_publ_section_title
;
 Enhancement of spin-crossover cooperativity mediated by lone pair-pi
 interactions and halogen bonding
;
_journal_name_full               Chem.Commun.
_journal_page_first              1003
_journal_paper_doi               10.1039/c3cc48334g
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C40 H16 Cl2 F10 Fe N14 O2 S2, 2(C H4 O)'
_chemical_formula_sum            'C42 H24 Cl2 F10 Fe N14 O4 S2'
_chemical_formula_weight         1169.62
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                96.115(6)
_cell_angle_beta                 103.282(5)
_cell_angle_gamma                98.341(5)
_cell_formula_units_Z            1
_cell_length_a                   9.084(4)
_cell_length_b                   10.766(5)
_cell_length_c                   12.658(5)
_cell_measurement_reflns_used    5605
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.34
_cell_volume                     1179.4(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
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_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.918
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13506
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        31.100
_diffrn_reflns_theta_max         30.208
_diffrn_reflns_theta_min         3.345
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS Madison WI US'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5362
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0662
_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^)+(0.0741P)^2^+2.7108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3992
_reflns_number_total             5362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc48334g.txt
_cod_data_source_block           c1_new
_cod_database_code               7110268
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2013-3
_shelx_res_checksum              60523
_shelx_hkl_checksum              54411