#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:49:53 +0100 (vie 25 de mar de 2016) $
#$Revision: 179817 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011319.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7011319
loop_
_publ_author_name
'Somer Bekiroglu'
'Olof Kristiansson'
_publ_section_title
;
 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
;
_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 N2 O4 Rb'
_chemical_formula_weight         240.56
_chemical_name_systematic
; 
Rubidiumhydroorotate
;
_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                   7.2007(10)
_cell_length_b                   12.7622(18)
_cell_length_c                   7.7583(11)
_cell_measurement_reflns_used    385
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      3.19
_cell_volume                     712.96(17)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2234
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%
;
Neglible as determined from a repetition of the first
50 frames at the end of the experiment
;
_exptl_absorpt_coefficient_mu    6.917
_exptl_absorpt_correction_T_max  0.3384
_exptl_absorpt_correction_T_min  0.1684
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0262
_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/[σ²(Fo²)+(0.0392P)²+0.6485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                385
_reflns_number_total             483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110386p.txt
_cod_data_source_block           rubidiumhydroorotate
_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               7011319
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'-x+1/2, y+1, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'x+1/2, -y, z'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.2500 0.5000 0.0000 0.03080(19) Uani 1 4 d S . .
C6 C 0.0000 0.7500 0.3669(7) 0.0240(10) Uani 1 4 d S . .
N1 N 0.0000 0.6577(3) 0.4533(4) 0.0292(8) Uani 0.50 2 d SP . .
H1 H 0.0000 0.6000 0.3958 0.035 Uiso 0.50 2 calc SPR . .
C5 C 0.0000 0.6577(3) 0.4533(4) 0.0292(8) Uani 0.50 2 d SP . .
H5 H 0.0000 0.5954 0.3912 0.035 Uiso 0.50 2 calc SPR . .
C7 C 0.0000 0.7500 0.1707(7) 0.0308(12) Uani 1 4 d S . .
O2 O 0.0000 0.6634(3) 0.0998(4) 0.0556(10) Uani 1 2 d S . .
O3 O 0.0000 0.5716(2) 0.7147(4) 0.0442(8) Uani 1 2 d S . .
N3 N 0.0000 0.7500 0.7151(6) 0.0338(11) Uani 1 4 d S . .
H3 H 0.0000 0.7500 0.8259 0.041 Uiso 1 4 calc SR . .
C2 C 0.0000 0.6537(3) 0.6345(5) 0.0285(8) Uani 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rb1 0.0384(3) 0.0260(3) 0.0280(3) 0.000 0.000 0.000
C6 0.032(3) 0.025(3) 0.015(2) 0.000 0.000 0.000
N1 0.049(2) 0.0248(17) 0.0134(15) 0.0016(12) 0.000 0.000
C5 0.049(2) 0.0248(17) 0.0134(15) 0.0016(12) 0.000 0.000
C7 0.037(3) 0.043(3) 0.013(2) 0.000 0.000 0.000
O2 0.071(2) 0.058(2) 0.038(2) -0.0317(16) 0.000 0.000
O3 0.075(2) 0.0322(15) 0.0259(14) 0.0130(13) 0.000 0.000
N3 0.050(3) 0.039(3) 0.013(2) 0.000 0.000 0.000
C2 0.041(2) 0.0283(19) 0.0159(17) 0.0043(15) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Rb1 O2 148.62(14) 9_565 14 ?
O2 Rb1 O2 86.42(12) 9_565 6 ?
O2 Rb1 O2 102.04(8) 14 6 ?
O2 Rb1 O2 102.04(8) 9_565 . ?
O2 Rb1 O2 86.42(12) 14 . ?
O2 Rb1 O2 148.62(14) 6 . ?
O2 Rb1 O3 143.13(9) 9_565 14_556 ?
O2 Rb1 O3 66.40(8) 14 14_556 ?
O2 Rb1 O3 69.17(10) 6 14_556 ?
O2 Rb1 O3 87.48(6) . 14_556 ?
O2 Rb1 O3 69.17(10) 9_565 1_554 ?
O2 Rb1 O3 87.48(6) 14 1_554 ?
O2 Rb1 O3 143.13(9) 6 1_554 ?
O2 Rb1 O3 66.40(8) . 1_554 ?
O3 Rb1 O3 144.50(12) 14_556 1_554 ?
O2 Rb1 O3 87.48(6) 9_565 6_554 ?
O2 Rb1 O3 69.17(10) 14 6_554 ?
O2 Rb1 O3 66.40(8) 6 6_554 ?
O2 Rb1 O3 143.13(9) . 6_554 ?
O3 Rb1 O3 106.13(6) 14_556 6_554 ?
O3 Rb1 O3 84.72(9) 1_554 6_554 ?
O2 Rb1 O3 66.40(8) 9_565 9_566 ?
O2 Rb1 O3 143.13(9) 14 9_566 ?
O2 Rb1 O3 87.48(6) 6 9_566 ?
O2 Rb1 O3 69.17(10) . 9_566 ?
O3 Rb1 O3 84.72(9) 14_556 9_566 ?
O3 Rb1 O3 106.13(6) 1_554 9_566 ?
O3 Rb1 O3 144.50(12) 6_554 9_566 ?
N1 C6 N1 120.7(5) . 2_565 ?
N1 C6 C5 120.7(5) . 2_565 ?
N1 C6 C5 0.0(3) 2_565 2_565 ?
N1 C6 C7 119.6(2) . . ?
N1 C6 C7 119.6(2) 2_565 . ?
C5 C6 C7 119.6(2) 2_565 . ?
C6 N1 C2 121.7(4) . . ?
O2 C7 O2 127.0(6) . 2_565 ?
O2 C7 C6 116.5(3) . . ?
O2 C7 C6 116.5(3) 2_565 . ?
C7 O2 Rb1 140.62(5) . 9_565 ?
C7 O2 Rb1 140.62(5) . . ?
Rb1 O2 Rb1 77.96(8) 9_565 . ?
C2 O3 Rb1 129.75(17) . 1_556 ?
C2 O3 Rb1 129.75(17) . 9_566 ?
Rb1 O3 Rb1 73.87(6) 1_556 9_566 ?
C2 N3 C2 126.1(4) . 2_565 ?
O3 C2 N3 122.3(3) . . ?
O3 C2 N1 122.8(4) . . ?
N3 C2 N1 114.9(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 O2 2.862(3) 9_565 ?
Rb1 O2 2.862(3) 14 ?
Rb1 O2 2.862(3) 6 ?
Rb1 O2 2.862(3) . ?
Rb1 O3 2.996(2) 14_556 ?
Rb1 O3 2.996(2) 1_554 ?
Rb1 O3 2.996(2) 6_554 ?
Rb1 O3 2.996(2) 9_566 ?
C6 N1 1.356(4) . ?
C6 N1 1.356(4) 2_565 ?
C6 C5 1.356(4) 2_565 ?
C6 C7 1.522(8) . ?
N1 C2 1.406(5) . ?
C7 O2 1.234(4) . ?
C7 O2 1.234(4) 2_565 ?
O2 Rb1 2.862(3) 9_565 ?
O3 C2 1.219(5) . ?
O3 Rb1 2.996(2) 1_556 ?
O3 Rb1 2.996(2) 9_566 ?
N3 C2 1.379(4) . ?
N3 C2 1.379(4) 2_565 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O3 0.86 2.35 3.203(5) 170.2 9_566
N3 H3 O2 0.86 2.39 3.182(6) 152.5 2_566
N3 H3 O2 0.86 2.39 3.182(6) 152.5 1_556
