Racemic calcium tartrate tetrahydrate [form (II)] in rat urinary stones
Le Bail, A.; Bazin, D.; Daudon, M.; Brochot, A.; Robbez-Masson, V.; Maisonneuve, V.; Acta Crystallographica Section B 65 (2009) 350–354; doi:10.1107/S0108768109013688

data_2104367
_publ_section_title
;
 Racemic calcium tartrate tetrahydrate [form (II)] in rat urinary
 stones
;
_journal_coeditor_code           KD5029
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              350
_journal_page_last               354
_journal_paper_doi               10.1107/S0108768109013688
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C4 H12 Ca1 O10'
_chemical_formula_sum            'C4 H12 Ca O10'
_chemical_formula_weight         260.22
_chemical_name_common            'Calcium tartrate tetrahydrate'
_chemical_name_systematic
;
Calcium tartrate tetrahydrate
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.92(4)
_cell_angle_beta                 106.00(5)
_cell_angle_gamma                107.55(3)
_cell_formula_units_Z            2
_cell_length_a                   6.241(2)
_cell_length_b                   8.214(3)
_cell_length_c                   10.411(5)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2
_cell_volume                     480.8(4)
_computing_cell_refinement       Stadi4
_computing_data_collection       'Stadi4 (Stoe, 1998)'
_computing_data_reduction        'XRED32 (Stoe, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'ENCIFER (Allen et al. (2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'ESPOIR (Le Bail, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Siemens AED2 diffractometer'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2222
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        15
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2144
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0918P)^2^+1.4964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1874
_reflns_number_gt                1495
_reflns_number_total             2222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            kd5029.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C4 H12 Ca1 O10'
_cod_database_code               2104367
_cod_database_fobs_code          2104367