Synthesis, supramolecular isomerism, and photoluminescence of scandium(III) complexes with tetrafluoroterephthalate ligand
Cheplakova, Anastasia M.; Samsonenko, Denis G.; Lazarenko, Vladimir; Dorovatovskii, Pavel; Zubavichus, Yan; Khrustalev, Victor N.; Rakhmanova, Marianna I.; Fedin, Vladimir P.; CrystEngComm  (2022) –; doi:10.1039/D1CE01689J

data_7244299
_publ_section_title
;
 Synthesis, supramolecular isomerism, and photoluminescence of
 scandium(III) complexes with tetrafluoroterephthalate ligand
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01689J
_journal_year                    2022
_chemical_formula_moiety         'C12 H2 F6 O7 Sc, H2 O'
_chemical_formula_sum            'C12 H4 F6 O8 Sc'
_chemical_formula_weight         435.11
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-12-01 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.47(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9401(10)
_cell_length_b                   15.610(3)
_cell_length_c                   18.580(4)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      2.3
_cell_volume                     1426.3(5)
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96260
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.1452
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7447
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        35.279
_diffrn_reflns_theta_max         38.454
_diffrn_reflns_theta_min         2.312
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0550
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2004
_reflns_number_total             2964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01689j2.cif
_cod_data_source_block           SN682a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7244299
_shelx_estimated_absorpt_t_min   0.767
_shelx_estimated_absorpt_t_max   0.835
_shelxl_version_number           2014/6
_shelx_res_checksum              71362
_shelx_hkl_checksum              84763