Dipotassium <small>L</small>-Tartrate Semihydrate
Boese, R.; Bläser, D.; Latz, R.; Piennisch, M.; Acta Crystallographica Section C 51 (1995) 2227–2229; doi:10.1107/S010827019500566X

data_2004137
_publ_section_title
;
 Dipotassium <small>L</small>-Tartrate Semihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2227
_journal_page_last               2229
_journal_paper_doi               10.1107/S010827019500566X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C4 H5 K2 O6.5'
_chemical_formula_weight         235.28
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1991)'
_cell_angle_alpha                90
_cell_angle_beta                 104.62(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.551(2)
_cell_length_b                   5.0137(10)
_cell_length_c                   12.700(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    135
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     773.3(2)
_computing_cell_refinement
'Siemens P4 X-ray four-circle diffractometer software'
_computing_data_collection
'Siemens P4 X-ray four-circle diffractometer software'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3381
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.22
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_meas      '1.987 (McCrone & Bond, 1948)'
_exptl_crystal_description       'Transparent cuboid'
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.69
_exptl_crystal_size_min          0.47
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       0.0045
_refine_ls_extinction_method
'F^*^ = F~c~/[(1 + 0.002\cF~c~^2^)/sin2\q]^1/4^'
_refine_ls_goodness_of_fit_obs   1.0505
_refine_ls_hydrogen_treatment
'H atom refinement of positional parameters and isotropic U'
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2232
_refine_ls_R_factor_obs          0.0339
_refine_ls_shift/esd_max         0.0141
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.0015F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0341
_reflns_number_observed          2232
_reflns_number_total             2251
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            jz1050.cif
_cod_data_source_block           jz1050a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F~o~)+0.0015F~o~^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~)+0.0015F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        773.2(3)
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               2004137