Thermo- and photo-modulation of exciplex fluorescence in a 3D spin crossover Hofmann-type coordination polymer.
Delgado, Teresa; Meneses-Sánchez, Manuel; Piñeiro-López, Lucía; Bartual-Murgui, Carlos; Muñoz, M Carmen; Real, José Antonio; Chemical science 9 (2018) 8446–8452; doi:10.1039/c8sc02677g

data_1549917
_publ_section_title
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 Thermo- and photo-modulation of exciplex fluorescence in a 3D spin
 crossover Hofmann-type coordination polymer.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              8446
_journal_page_last               8452
_journal_paper_doi               10.1039/c8sc02677g
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C40 H24 Au4 Fe2 N12, 2(C16 H10)'
_chemical_formula_sum            'C72 H44 Au4 Fe2 N12'
_chemical_formula_weight         1976.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-06-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-06-05 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.407(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.557(6)
_cell_length_b                   13.117(2)
_cell_length_c                   16.174(2)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      2.47
_cell_volume                     6581.8(18)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      280.02
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1640
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            179773
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.329
_diffrn_reflns_theta_min         2.223
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.364
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1142 before and 0.0727 after correction. The Ratio of minimum to maximum transmission is 0.7674. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_description       prism
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.540
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details
;
 Flack x determined using 4089 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         17915
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                10829
_reflns_number_total             17915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02677g2.cif
_cod_data_source_block           mo_lp1350_0m
_cod_depositor_comments
'Adding full bibliography for 1549915--1549918.cif.'
_cod_original_cell_volume        6581.7(19)
_cod_database_code               1549917
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.835
_shelx_estimated_absorpt_t_min   0.521
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.970(11)
 0.030(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C51) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C53) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C47) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(C58) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.2
4.a Free rotating group:
 C42(C41,C43,C44,C45,C46,C47,C48,C49,C50,C51,C52,C53,C54,C55,C56)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C42(H42), C41(H41), C46(H46), C47(H47), C48(H48), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C57(H57), C58(H58), C62(H62), C63(H63), C64(H64),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
;
_shelx_res_checksum              90307
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
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;