A new compound in kidney stones? Powder X-ray diffraction study of calcium glycinate trihydrate
Le Bail, Armel; Daudon, Michel; Bazin, Dominique; Acta Crystallographica Section C 69 (2013) 734–737; doi:10.1107/S0108270113015709

data_2019063
_publ_section_title
;
 A new compound in kidney stones? Powder X-ray diffraction study of
 calcium glycinate trihydrate
;
_journal_coeditor_code           SK3493
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              734
_journal_page_last               737
_journal_paper_doi               10.1107/S0108270113015709
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ca (C2 H4 N O2)2 (H2 O)2] , H2 O'
_chemical_formula_moiety         'C4 H8 Ca N2 O4, 3(H2 O)'
_chemical_formula_sum            'C4 H14 Ca N2 O7'
_chemical_formula_weight         242.25
_chemical_name_common            Ca(gly)2.3H2O
_chemical_name_systematic
;
poly[[di-\m-aqua-bis(glycinato-\k^2^<i>N</i>,<i>O</i>)calcium(II)]
monohydrate]
;
_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_sites_solution_hydrogens   geom
_cell_angle_alpha                90.588(3)
_cell_angle_beta                 76.997(3)
_cell_angle_gamma                97.467(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6572(5)
_cell_length_b                   9.6878(5)
_cell_length_c                   5.7627(3)
_cell_measurement_temperature    293
_cell_volume                     520.76(5)
_computing_cell_refinement       'McMaille (Le Bail, 2004)'
_computing_data_collection       'HIGHSCORE (PANalytical, 2003)'
_computing_data_reduction        'HIGHSCORE (PANalytical, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 1993)'
_computing_structure_solution    'ESPOIR (Le Bail, 2001)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalytical X'Pert PRO'
_diffrn_measurement_method       'step scan'
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    5.432
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             256
_pd_calc_method                  'Rietveld refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     'fine powder'
_pd_meas_2theta_range_inc        0.017000
_pd_meas_2theta_range_max        70.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        3825
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.017000
_pd_proc_2theta_range_max        69.9426
_pd_proc_2theta_range_min        4.9427
_pd_proc_ls_background_function  interpolated
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        2.0435
_pd_proc_ls_prof_wR_expected     1.3233
_pd_proc_ls_prof_wR_factor       2.7101
_pd_proc_wavelength              1.540560
_pd_spec_mounting                'dusted through a sieve'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   'flat sheet'
_pd_spec_size_axial              8
_pd_spec_size_equat              8
_pd_spec_size_thick              1
_refine_ls_goodness_of_fit_all   2.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     126
_refine_ls_number_reflns         450
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          6.82
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.0
_cod_data_source_file            sk3493.cif
_cod_data_source_block           I
_cod_database_code               2019063