#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:09:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180492 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/61/7216125.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_7216125
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Haywood, Marissa G.'
'Robson, Richard'
_publ_section_title
;
 An unexpected network in guanidinium rhodizonate
;
_journal_issue                   105
_journal_name_full               CrystEngComm
_journal_page_first              629
_journal_paper_doi               10.1039/b513300a
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C8 H12 N6 O6'
_chemical_formula_weight         288.24
_chemical_name_common            'guanidinium rhodizonate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.50(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.641(5)
_cell_length_b                   9.363(14)
_cell_length_c                   17.51(3)
_cell_measurement_reflns_used    140
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      2.47
_cell_volume                     596.4(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.2651
_diffrn_reflns_av_sigmaI/netI    0.3067
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2381
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.2317
_refine_ls_R_factor_gt           0.0986
_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)+(0.0952P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2572
_reflns_number_gt                238
_reflns_number_total             772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513300a.txt
_cod_data_source_block           rh30861m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        596.5(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7216125
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O1 O 0.236(2) 0.6285(10) 0.3703(5) 0.086(3) Uani 1 1 d .
N3 N 0.675(2) 1.0914(10) 0.2934(5) 0.059(3) Uani 1 1 d .
H3A H 0.6382 1.1686 0.3186 0.070 Uiso 1 1 calc R
H3B H 0.6245 1.0886 0.2450 0.070 Uiso 1 1 calc R
O2 O 0.245(2) 0.7723(9) 0.5068(4) 0.083(3) Uani 1 1 d .
N2 N 0.883(2) 0.8648(9) 0.2862(5) 0.064(3) Uani 1 1 d .
H2A H 0.9863 0.7906 0.3066 0.077 Uiso 1 1 calc R
H2B H 0.8291 0.8665 0.2379 0.077 Uiso 1 1 calc R
O3 O 0.537(3) 0.6451(10) 0.6357(5) 0.096(3) Uani 1 1 d .
N1 N 0.887(2) 0.9771(10) 0.4021(5) 0.066(3) Uani 1 1 d .
H1A H 0.8528 1.0531 0.4285 0.079 Uiso 1 1 calc R
H1B H 0.9734 0.9014 0.4241 0.079 Uiso 1 1 calc R
C2 C 0.355(3) 0.6464(14) 0.5022(7) 0.055(3) Uani 1 1 d .
C3 C 0.520(3) 0.5835(13) 0.5734(8) 0.062(4) Uani 1 1 d .
C1 C 0.351(3) 0.5721(13) 0.4311(7) 0.050(3) Uani 1 1 d .
C4 C 0.808(3) 0.9768(14) 0.3293(7) 0.057(3) Uani 1 1 d .
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
O1 0.102(8) 0.095(7) 0.061(6) 0.016(6) -0.005(5) 0.034(6)
N3 0.075(7) 0.037(6) 0.064(6) 0.000(6) 0.001(5) 0.005(6)
O2 0.124(8) 0.031(5) 0.096(7) 0.009(5) 0.017(6) 0.032(5)
N2 0.078(8) 0.036(6) 0.079(7) -0.005(6) 0.005(6) 0.015(6)
O3 0.132(9) 0.094(7) 0.063(6) -0.030(6) 0.000(6) 0.025(7)
N1 0.094(9) 0.059(7) 0.044(6) 0.001(6) 0.002(6) 0.008(6)
C2 0.059(9) 0.057(10) 0.050(7) 0.003(8) 0.014(6) 0.001(8)
C3 0.059(9) 0.053(9) 0.073(10) 0.001(8) 0.006(7) 0.017(7)
C1 0.048(8) 0.058(9) 0.045(8) -0.005(7) 0.010(6) -0.005(7)
C4 0.064(10) 0.055(9) 0.051(8) 0.016(8) -0.002(7) 0.010(8)
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'
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_3
O2 C2 C1 121.8(12) .
O2 C2 C3 116.1(11) .
C1 C2 C3 121.9(12) .
O3 C3 C2 124.2(12) .
O3 C3 C1 119.1(12) 3_666
C2 C3 C1 116.6(11) 3_666
O1 C1 C2 122.0(12) .
O1 C1 C3 116.8(11) 3_666
C2 C1 C3 121.1(11) 3_666
N1 C4 N3 121.7(13) .
N1 C4 N2 121.3(12) .
N3 C4 N2 116.8(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.246(11) .
N3 C4 1.325(13) .
O2 C2 1.248(13) .
N2 C4 1.326(13) .
O3 C3 1.232(12) .
N1 C4 1.296(12) .
C2 C1 1.426(14) .
C2 C3 1.482(15) .
C3 C1 1.534(16) 3_666
C1 C3 1.534(16) 3_666
