Ab <i>initio</i> structure determination of kidney stone potassium quadriurate from synchrotron powder diffraction data, a 150 years problem solved
Dominique Bazin; Michel Daudon; Erik Elkaim; Armel Le Bail; Lubomir Smrcok; Comptes Rendus Chimie 19 (2016) 1535–1541; doi:10.1016/j.crci.2015.02.003

data_3000040
_publ_section_title
;
 Ab <i>initio</i> structure determination of kidney stone potassium
 quadriurate from synchrotron powder diffraction data, a 150 years problem
 solved
;
_journal_name_full               'Comptes Rendus Chimie'
_journal_page_first              1535
_journal_page_last               1541
_journal_paper_doi               10.1016/j.crci.2015.02.003
_journal_volume                  19
_journal_year                    2016
_chemical_compound_source        kidney
_chemical_formula_sum            'C10 H7 K N8 O6'
_chemical_formula_weight         374.34
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 100.503(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   3.60504(9)
_cell_length_b                   19.9293(7)
_cell_length_c                   18.4841(6)
_cell_measurement_temperature    296
_cell_volume                     1305.76(7)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  FULLPROF
_computing_structure_solution    ESPOIR
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  Diffractometer
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72442
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.486
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_F_000             760
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.005000
_pd_meas_2theta_range_max        50.00000
_pd_meas_2theta_range_min        2.00000
_pd_meas_number_of_points        9601
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005000
_pd_proc_2theta_range_max        50.0110
_pd_proc_2theta_range_min        2.0110
_pd_proc_ls_prof_R_factor        3.3084
_pd_proc_ls_prof_wR_expected     1.5242
_pd_proc_ls_prof_wR_factor       4.6399
_pd_proc_wavelength              0.724420
_refine_ls_goodness_of_fit_all   3.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     102
_refine_ls_R_I_factor            3.2768
_refine_ls_shift/su_max          0.03
_cod_data_source_file            Potassium-quadriurate.cif
_cod_data_source_block           Potassium-quadriurate
_cod_depositor_comments
;
 Changed the '_[local]_cod_cif_authors_sg_H-M', '_[local]_cod_data_source_file'
 and '_[local]_cod_data_source_block' data names to '_cod_original_sg_symbol_H-M',
 '_cod_data_source_file' and '_cod_data_source_block'.

 Antanas Vaitkus,
 2020-04-18

 Releasing structure 3000040 into public domain as published material.

The following automatic conversions were performed:

'_journal_paper_doi' value
'https://dx.doi.org/10.1016/j.crci.2015.02.003' was changed to
'10.1016/j.crci.2015.02.003'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               3000040
_pd_proc_ls_prof_cr_factor       9.5290
_pd_proc_ls_prof_cwr_factor      10.9572
_pd_proc_ls_prof_cwr_expected    3.5994
_pd_proc_ls_prof_chi2            9.2671
_pd_proc_ls_prof_echi2           9.4889