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

data_2102064
_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 H4 K2 O4'
_chemical_formula_weight         242.31
_chemical_name_common            'dipotassium terephthalate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.561(4)
_cell_length_b                   3.9440(12)
_cell_length_c                   11.535(5)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.36
_cell_measurement_theta_min      5.51
_cell_volume                     442.0(3)
_computing_cell_refinement       P3
_computing_data_collection       P3
_computing_data_reduction        XTAPE
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'scintillation counter'
_diffrn_measurement_method       \q-2\q
_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  .0228
_diffrn_reflns_av_sigmaI/netI    .0271
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1130
_diffrn_reflns_theta_full        22.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             244
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .05
_refine_diff_density_max         .216
_refine_diff_density_min         -.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          .0336
_refine_ls_R_factor_gt           .0248
_refine_ls_shift/su_max          .010
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.0595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0607
_reflns_number_gt                497
_reflns_number_total             584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bk0069.cif
_cod_data_source_block           K2tph
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2102064