Calcium Urate Hexahydrate
Presores, Janeth B.; Cromer, Katherine E.; Capacci-Daniel, Christina; Swift, Jennifer A.; Crystal Growth & Design 13 (2013) 5162–; doi:10.1021/cg401356u

data_4508553
_publ_section_title
;
 Calcium Urate Hexahydrate
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5162
_journal_paper_doi               10.1021/cg401356u
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C5 H15 Ca N4 O9, C5 H3 N4 O3'
_chemical_formula_sum            'C10 H18 Ca N8 O12'
_chemical_formula_weight         482.40
_chemical_name_common            'Calcium Urate Hexahydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.990(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.543(3)
_cell_length_b                   6.6222(16)
_cell_length_c                   22.218(5)
_cell_measurement_reflns_used    1261
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.862
_cell_measurement_theta_min      2.895
_cell_volume                     1774.1(7)
_computing_cell_refinement       'SMART, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SMART, Bruker'
_computing_molecular_graphics    'X-SEED, L.Barbour (1999);http://x-seed.net/'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'SMART platform CCD, Bruker'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15188
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.8156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G.Sheldrick (1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_recrystallization_method
'10mM Uric acid,30mM CaCl2,26.8mM NaOH,pH=10.66,21 days at 37*C''
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0437P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                2488
_reflns_number_total             4212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401356u_si_001.cif
_cod_data_source_block           CaUrate-6H2O
_cod_original_cell_volume        1774.0(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4508553