Dipole Fluctuation and Structural Phase Transition in Hydrogen-Bonding Molecular Assemblies of Mononuclear CuII Complexes with Polar Fluorobenzoate Ligands
Takahashi, Kiyonori; Miyazaki, Yuji; Noro, Shin-ichiro; Nakano, Motohiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki; Dalton Transactions  (2021) –; doi:10.1039/D1DT02118D

data_7708084
_publ_section_title
;
 Dipole Fluctuation and Structural Phase Transition in Hydrogen-Bonding
 Molecular Assemblies of Mononuclear CuII Complexes with Polar
 Fluorobenzoate Ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02118D
_journal_year                    2021
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C24 H20 Cu F2 N2 O5'
_chemical_formula_sum            'C24 H20 Cu F2 N2 O5'
_chemical_formula_weight         517.98
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-11-28 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.3809(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            12
_cell_length_a                   6.09453(12)
_cell_length_b                   46.2050(10)
_cell_length_c                   23.6195(5)
_cell_measurement_reflns_used    8473
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      3.77
_cell_volume                     6596.1(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29975
_diffrn_reflns_point_group_measured_fraction_full 0.892
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         3.774
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3180.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.62
_refine_ls_abs_structure_details
;
 Flack x determined using 2781 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     937
_refine_ls_number_reflns         10741
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0557P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1286
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    0.800
_reflns_Friedel_fraction_max     0.794
_reflns_number_gt                8146
_reflns_number_total             10741
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1dt02118d2.cif
_cod_data_source_block           crystal2_100K
_cod_database_code               7708084
_shelx_res_checksum              63595
_shelx_hkl_checksum              39737