Trans to cis photo-isomerization in merocyanine dysprosium and yttrium complexes
Selvanathan, Pramila; Dorcet, Vincent; Roisnel, Thierry; Bernot, Kevin; Huang, Gang; Le Guennic, Boris; Norel, Lucie; Rigaut, Stephane; Dalton Transactions  (2018) –; doi:10.1039/C8DT00299A

data_7045547
_publ_section_title
;
 Trans to cis photo-isomerization in merocyanine dysprosium and yttrium
 complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT00299A
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C34 H31 F6 N5 O11 S2 Y, C H2 Cl2'
_chemical_formula_sum            'C35 H33 Cl2 F6 N5 O11 S2 Y'
_chemical_formula_weight         1037.59
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-01-23 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
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_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2143
_diffrn_reflns_av_unetI/netI     0.3265
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37218
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.970
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
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_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.050
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_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.2503
_refine_ls_R_factor_gt           0.0856
_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^)+(0.0720P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.2248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3853
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           PR158
_cod_original_cell_volume        22482(4)
_cod_database_code               7045547
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