Structure of a lead urate complex and its effect on the nucleation of monosodium urate monohydrate
Sattar, Simeen; Carroll, Megan J.; Sargeant, Amy A.; Swift, Jennifer A.; CrystEngComm 10 (2008) 155–; doi:10.1039/b715586g

data_7201776
_publ_section_title
;
 Structure of a lead urate complex and its effect on the nucleation of
 monosodium urate monohydrate
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              155
_journal_paper_doi               10.1039/b715586g
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C10 H8 N8 O7 Pb'
_chemical_formula_sum            'C10 H8 N8 O7 Pb'
_chemical_formula_weight         559.43
_chemical_name_systematic
;
?
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Fri Dec 02 10:52:10 2005'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.875(14)
_cell_angle_beta                 86.256(15)
_cell_angle_gamma                88.459(15)
_cell_formula_units_Z            2
_cell_length_a                   6.7881(14)
_cell_length_b                   8.4503(15)
_cell_length_c                   11.744(2)
_cell_measurement_temperature    110
_cell_measurement_theta_max      28.4896
_cell_measurement_theta_min      4.0505
_cell_volume                     671.0(2)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' omega scans'
_diffrn_orient_matrix_UB_11      0.0269798487
_diffrn_orient_matrix_UB_12      0.0678870103
_diffrn_orient_matrix_UB_13      0.0278096933
_diffrn_orient_matrix_UB_21      -0.0993822797
_diffrn_orient_matrix_UB_22      0.0111373791
_diffrn_orient_matrix_UB_23      0.0212163688
_diffrn_orient_matrix_UB_31      0.0192179135
_diffrn_orient_matrix_UB_32      -0.0483755717
_diffrn_orient_matrix_UB_33      0.0495259628
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6176
_diffrn_reflns_resolution_max    0.74
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         4.06
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  50
_exptl_absorpt_coefficient_mu    12.64518
_exptl_absorpt_correction_T_max  0.68995
_exptl_absorpt_correction_T_min  0.45658
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)
(compiled Dec 1 2005,15:12:38)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.04615
_exptl_crystal_size_mid          0.02860
_exptl_crystal_size_min          0.01538
_refine_diff_density_max         5.908
_refine_diff_density_min         -2.973
_refine_diff_density_rms         0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3393
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+5.3191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                2809
_reflns_number_total             3393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715586g.txt
_cod_data_source_block           pbu
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7201776
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)
(compiled Dec 1 2005,15:12:38)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)
(compiled Dec 1 2005,15:12:38)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)
(compiled Dec 1 2005,15:12:38)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)
(compiled Dec 1 2005,15:12:38)
;
_cell_measurement_resolution_max 0.75
_jhu_your_name_here              'Dr. Amy A Sarjeant'
_jhu_your_lab_here               'NCB 240'
_jhu_your_phone_number_here      x6-8569
_jhu_your_email_here             xray@jhu.edu
_jhu_institutional_source        'Swift Lab'
_jhu_submitting_scientist        'Rupa Hiremath'
_jhu_identifying_number          pbu
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              3