N-Methylpyrrolidinium hydrogen tartrate (NMPHT): an above-room-temperature order‒disorder molecular switchable dielectric material
Zeb, Aurang; Khan, Tariq; Asghar, Muhammad Adnan; Sun, Zhihua; Wu, Zhenyue; Zhao, Sangen; Luo, Junhua; RSC Adv. 7 (2017) 24368–; doi:10.1039/C7RA00689F

data_7228200
_publ_section_title
;
 N-Methylpyrrolidinium hydrogen tartrate (NMPHT): an
 above-room-temperature order--disorder molecular switchable dielectric
 material
;
_journal_issue                   39
_journal_name_full               'RSC Adv.'
_journal_page_first              24368
_journal_paper_doi               10.1039/C7RA00689F
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C4 H5 O6, C5 H12 N'
_chemical_formula_sum            'C9 H17 N O6'
_chemical_formula_weight         235.24
_chemical_name_common
'N-methylpyrrolidinium hydrogen tartrate (NMPHT)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-10 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.298(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7014(5)
_cell_length_b                   8.7644(3)
_cell_length_c                   12.0457(3)
_cell_measurement_reflns_used    2323
_cell_measurement_temperature    330(2)
_cell_measurement_theta_max      73.0240
_cell_measurement_theta_min      3.8250
_cell_volume                     1179.48(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      330(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3215
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.50
_diffrn_reflns_theta_min         6.42
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .35
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0023(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1035
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1792P)^2^+0.3993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2343
_refine_ls_wR_factor_ref         0.2587
_reflns_number_gt                792
_reflns_number_total             1035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra00689f2.cif
_cod_data_source_block           330
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1179.48(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7228200