New metal-binding modes for 5-aminoorotic acid: preparation, characterization and crystal structures of zinc(II) complexes
Lalioti, Nikolia; Raptopoulou, Catherine P.; Terzis, Aris; Panagiotopoulos, Athanassios; Perlepes, Spyros P.; Manessi-Zoupa, Evy; Journal of the Chemical Society, Dalton Transactions  (1998) 1327–; doi:10.1039/a800014j

data_7028177
_publ_section_title
;
 New metal-binding modes for 5-aminoorotic acid: preparation,
 characterization and crystal structures of zinc(II) complexes
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1327
_journal_paper_doi               10.1039/a800014j
_journal_year                    1998
_chemical_formula_analytical     '[Zn(5-amino-orotate)2(H2O)2(DMSO)2]'
_chemical_formula_structural     '[Zn(C5 H4 N3 O4)2(H2 O)2(C2 H6 O S)2]'
_chemical_formula_sum            'C14 H24 N6 O12 S2 Zn'
_chemical_formula_weight         597.9
_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   'found in difference Fourier map'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                98.90(1)
_cell_angle_beta                 91.25(1)
_cell_angle_gamma                100.77(1)
_cell_formula_units_Z            1
_cell_length_a                   5.249(1)
_cell_length_b                   9.074(2)
_cell_length_c                   11.826(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      27
_cell_measurement_theta_min      12
_cell_volume                     545.9(2)
_computing_cell_refinement       'Program LEAST (UCLA Crystallographic package)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic package)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic package)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'P21 Nicolet'
_diffrn_measurement_method       'theta-2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0080
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1951
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         3.79
_diffrn_standards_decay_%        -2.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.065
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            'bright yellow'
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      1.79
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.086
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_hydrogen_treatment    'isotropic refinement'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_obs          0.0386
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.4254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1073
_refine_ls_wR_factor_obs         0.1058
_reflns_number_observed          1776
_reflns_number_total             1851
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            j800014sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.4254P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.4254P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028177