Terephthalate salts: salts of monopositive cations
Kaduk, James A.; Acta Crystallographica Section B 56 (2000) 474–485; doi:10.1107/S0108768199014718

data_2102066
_publ_section_title
;
 Terephthalate salts: salts of monopositive cations
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              474
_journal_page_last               485
_journal_paper_doi               10.1107/S0108768199014718
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C8 H9 N O4'
_chemical_formula_weight         183.16
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.924(4)
_cell_length_b                   3.7967(8)
_cell_length_c                   11.481(2)
_cell_measurement_temperature    293(2)
_cell_volume                     816.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .959
_diffrn_measured_fraction_theta_max .959
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0187
_diffrn_reflns_av_sigmaI/netI    .0263
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            785
_diffrn_reflns_theta_full        20.01
_diffrn_reflns_theta_max         20.01
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    .121
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .05
_refine_diff_density_max         .106
_refine_diff_density_min         -.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         373
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .994
_refine_ls_R_factor_all          .0405
_refine_ls_R_factor_gt           .0293
_refine_ls_shift/su_max          .243
_refine_ls_shift/su_mean         .022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0755
_reflns_number_gt                307
_reflns_number_total             373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bk0069.cif
_cod_data_source_block           ammHtph
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2102066