Potentially Ferroelectric {CuIIL2}n Based Two-Dimensional Framework Exhibiting High Polarization and Guest-Assisted Dielectric Anomaly
Srivastava, Anant Kumar; Divya, Pillutla; Praveenkumar, B.; Boomishankar, Ramamoorthy; Chemistry of Materials 27 (2015) 5222–; doi:10.1021/acs.chemmater.5b01267

data_4003155
_publ_section_title
;
 Potentially Ferroelectric {CuIIL2}n Based Two-Dimensional Framework
 Exhibiting High Polarization and Guest-Assisted Dielectric Anomaly
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5222
_journal_paper_doi               10.1021/acs.chemmater.5b01267
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'C33 H41 Cu N10 O12.5 P2'
_chemical_formula_weight         903.24
_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
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 127.862(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.688(5)
_cell_length_b                   12.212(3)
_cell_length_c                   17.076(7)
_cell_measurement_reflns_used    2496
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.15
_cell_measurement_theta_min      2.39
_cell_volume                     4229(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_av_unetI/netI     0.1231
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35635
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         4.082
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.28(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         9555
_refine_ls_number_restraints     414
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.2004
_refine_ls_R_factor_gt           0.1103
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2813
_refine_ls_wR_factor_ref         0.3448
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4723
_reflns_number_total             9555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Compound_1.cif
_cod_data_source_block           Compound_1
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C33 H41 Cu N10 O12.50 P2'
_cod_database_code               4003155
_shelxl_version_number           2014-3
_shelx_res_checksum              96526
_shelx_hkl_checksum              644