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_4003156
_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            'C16 H15 N4 O P'
_chemical_formula_weight         310.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                80.921(7)
_cell_angle_beta                 80.814(7)
_cell_angle_gamma                89.836(8)
_cell_formula_units_Z            2
_cell_length_a                   8.433(3)
_cell_length_b                   9.174(4)
_cell_length_c                   10.074(4)
_cell_measurement_reflns_used    6115
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      2.45
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.990
_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  0.0284
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_number            10566
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.611
_diffrn_reflns_theta_min         2.074
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.357
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_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0577P)^2^+0.2231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1072
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_reflns_number_total             3862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Compound_L2.cif
_cod_data_source_block           Compound_L2
_cod_original_cell_volume        759.6(5)
_cod_database_code               4003156
_shelxl_version_number           2014-3
_shelx_res_checksum              36918
_shelx_hkl_checksum              60362