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_1549916
_publ_section_title
;
 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_absolute_configuration ad
_chemical_formula_moiety         'C40 H24 Au4 N12 Zn2, 2(C16 H10)'
_chemical_formula_sum            'C72 H44 Au4 N12 Zn2'
_chemical_formula_weight         1995.80
_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
_audit_creation_date             2018-08-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-08-14 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.538(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.4492(11)
_cell_length_b                   13.0989(5)
_cell_length_c                   16.2467(6)
_cell_measurement_reflns_used    3657
_cell_measurement_temperature    280(1)
_cell_measurement_theta_max      22.0890
_cell_measurement_theta_min      3.4440
_cell_volume                     6574.8(4)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      280(1)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'SuperNova Sapphire3'
_diffrn_measurement_method       multi-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.1647
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31836
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.014
_diffrn_reflns_theta_min         3.379
_exptl_absorpt_coefficient_mu    9.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Empirical absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.230
_refine_ls_abs_structure_details
;
 Flack x determined using 2075 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         15241
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                7442
_reflns_number_total             15241
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02677g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1549915--1549918.cif.'
_cod_database_code               1549916
_shelxl_version_number           2014-1
_shelx_estimated_absorpt_t_max   0.699
_shelx_estimated_absorpt_t_min   0.445
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.046) H2(0.039) H4(0.044) H5(0.051) H7(0.035) H8(0.038)
 H10(0.046) H11(0.049) H13(0.068) H14(0.054) H15(0.051) H16(0.048) H21(0.071)
 H22(0.07) H24(0.069) H25(0.045) H27(0.073) H28(0.066) H30(0.053) H31(0.042)
 H33(0.053) H34(0.05) H35(0.06) H36(0.049) H54(0.108) H41(0.13) H42(0.115)
 H46(0.144) H47(0.152) H48(0.164) H52(0.131) H53(0.17) H55(0.198) H56(0.207)
 H57(0.087) H58(0.121) H62(0.109) H63(0.11) H64(0.1) H68(0.111) H69(0.081)
 H70(0.136) H71(0.139) H72(0.122)
 Fixed X: H1(0.2861) H2(0.3576) H4(0.3702) H5(0.2978) H7(0.4238) H8(0.497)
 H10(0.5097) H11(0.4372) H13(0.5652) H14(0.638) H15(0.6458) H16(0.5735)
 H21(0.1939) H22(0.2659) H24(0.2534) H25(0.1816) H27(0.3186) H28(0.3949)
 H30(0.4021) H31(0.3278) H33(0.4565) H34(0.5304) H35(0.5419) H36(0.4691)
 H54(0.301) H41(0.5528) H42(0.5136) H46(0.5184) H47(0.4423) H48(0.3693)
 H52(0.3772) H53(0.4502) H55(0.2666) H56(0.3059) H57(0.5224) H58(0.4542)
 H62(0.5467) H63(0.3769) H64(0.3289) H68(0.4817) H69(0.5281) H70(0.3085)
 H71(0.3308) H72(0.4031)
 Fixed Y: H1(-0.2936) H2(-0.3171) H4(-0.3589) H5(-0.3198) H7(-0.3197) H8(-
 0.3061) H10(-0.3912) H11(-0.3809) H13(-0.3555) H14(-0.3336) H15(-0.2654) H16(-
 0.2885) H21(-0.127) H22(-0.1425) H24(-0.4405) H25(-0.4235) H27(-0.1764) H28(-
 0.1773) H30(-0.4268) H31(-0.4383) H33(-0.1441) H34(-0.1309) H35(-0.4242) H36(-
 0.4447) H54(-0.4681) H41(-0.3736) H42(-0.5071) H46(-0.2265) H47(-0.5825) H48(-
 0.569) H52(-0.112) H53(-0.1255) H55(-0.3209) H56(-0.1875) H57(-0.0774) H58(-
 0.0625) H62(-0.0825) H63(-0.0617) H64(-0.0459) H68(-0.1009) H69(-0.1136) H70(-
 0.0721) H71(-0.0858) H72(-0.1171)
 Fixed Z: H1(-0.0104) H2(0.0644) H4(-0.1654) H5(-0.2342) H7(0.1323) H8(0.2062)
 H10(-0.0199) H11(-0.0949) H13(0.2679) H14(0.3358) H15(0.1068) H16(0.0351) H21(-
 0.6892) H22(-0.6056) H24(-0.6161) H25(-0.7003) H27(-0.472) H28(-0.3972) H30(-
 0.5207) H31(-0.5951) H33(-0.3974) H34(-0.3312) H35(-0.3406) H36(-0.4034) H54(-
 0.8574) H41(-0.5689) H42(-0.6556) H46(-0.5522) H47(-0.7544) H48(-0.8236) H52(-
 0.6554) H53(-0.586) H55(-0.8408) H56(-0.7541) H57(0.2785) H58(0.2506)
 H62(0.1633) H63(0.15) H64(0.0054) H68(-0.1451) H69(0.0013) H70(-0.1491) H71(-
 0.2733) H72(-0.2464)
;
_shelx_res_checksum              34317
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
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;