Dipotassium bis(oxalato)oxotitanate(IV) dihydrate
Fester, A.; Bensch, W; Trömel, M.; Acta Crystallographica Section C 50 (1994) 850–852; doi:10.1107/S0108270193006493

data_2009811
_publ_section_title
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 Dipotassium bis(oxalato)oxotitanate(IV) dihydrate
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              850
_journal_page_last               852
_journal_paper_doi               10.1107/S0108270193006493
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'K2 [Ti O (C2 O4 )2] , 2H2 O'
_chemical_formula_sum            'C4 H4 K2 O11 Ti'
_chemical_formula_weight         354.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                68.37(3)
_cell_angle_beta                 84.90(3)
_cell_angle_gamma                76.24(3)
_cell_formula_units_Z            4
_cell_length_a                   9.830(2)
_cell_length_b                   11.098(2)
_cell_length_c                   11.746(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     1157.0(5)
_diffrn_measurement_device       'Stoe AEDII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7112
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.50
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_meas      2.04
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.12
_refine_diff_density_min         -1.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.6595
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4469
_refine_ls_R_factor_obs          0.0541
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0796
_reflns_number_observed          4469
_reflns_number_total             6748
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sh1038.cif
_cod_data_source_block           sh1038_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0004F^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)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1156.99
_cod_original_formula_sum        'C4 H4 K2 O11 Ti1'
_cod_database_code               2009811