Hydrogen-bonded neutral and anionic lamellar networks: Crystal structures of bis(O,O',O″-hydroorotato)disilver(I) dihydrate, potassium hydroorotate and rubidium hydroorotate. Ab initio calculations on orotic acid and the hydroorotate anion
Somer Bekiroglu; Olof Kristiansson; J. Chem. Soc., Dalton Trans.  (2002) 1330–1335; doi:10.1039/b110386p

data_7011318
_publ_section_title
;
 Hydrogen-bonded neutral and anionic lamellar networks: Crystal
 structures of bis(O,O',O&#x2033;-hydroorotato)disilver(I) dihydrate,
 potassium hydroorotate and rubidium hydroorotate. Ab initio
 calculations on orotic acid and the hydroorotate anion
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1330
_journal_page_last               1335
_journal_paper_doi               10.1039/b110386p
_journal_year                    2002
_chemical_formula_sum            'C5 H3 K N2 O4'
_chemical_formula_weight         194.19
_chemical_name_systematic
; 
potassium hydroorotate 
;
_space_group_IT_number           67
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2'
_symmetry_space_group_name_H-M   'C m m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.834(3)
_cell_length_b                   12.565(6)
_cell_length_c                   7.668(4)
_cell_measurement_reflns_used    370
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.66
_cell_volume                     658.4(5)
_computing_cell_refinement       'Bruker SMART and SAINT (1998)'
_computing_data_collection       'Bruker SMART (1998)'
_computing_data_reduction        'Bruker SAINT (1998)'
_computing_molecular_graphics    'Bruker SHELXTL (1998)'
_computing_publication_material  'Bruker SHELXTL (1998)'
_computing_structure_refinement  'Bruker SHELXTL (1998)'
_computing_structure_solution    'Bruker SHELXTL (1998)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1541
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%
;
Neglible as determined from a repetition of the first
50 frames at the end of the experiment
;
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.08(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         370
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.274
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0794
_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^)+(0.1223P)^2^+4.0418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2616
_reflns_number_gt                251
_reflns_number_total             370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110386p.txt
_cod_data_source_block           potassiumhydroorotate
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Cmma
_cod_database_code               7011318