#------------------------------------------------------------------------------
#$Date: 2021-10-29 14:41:20 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/70/4117068.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_4117068
loop_
_publ_author_name
'Falvello, Larry R.'
'Pascual, Isabel'
'Tomás, Milagros'
'Urriolabeitia, Esteban P.'
_publ_section_title
;
 The Cyanurate Ribbon in Structural Coordination Chemistry: An Aggregate
 Structure That Persists across Different Coordination Environments and
 Structural Types
;
_journal_coden_ASTM              JACSAT
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11894
_journal_page_last               11902
_journal_paper_doi               10.1021/ja970297+
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C6 H10 Cu0.5 N6 Na O9'
_chemical_formula_weight         364.96
_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_method           SHELXL
_cell_angle_alpha                62.819(6)
_cell_angle_beta                 71.815(6)
_cell_angle_gamma                83.688(5)
_cell_formula_units_Z            2
_cell_length_a                   6.7552(8)
_cell_length_b                   10.4554(11)
_cell_length_c                   10.4455(11)
_cell_measurement_temperature    299(2)
_cell_volume                     623.03(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2075
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.024
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_F_000             371
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.113
_refine_ls_goodness_of_fit_obs   1.154
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         1868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_restrained_S_obs      1.154
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_obs          0.0319
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0372P)²+0.0632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0779
_refine_ls_wR_factor_obs         0.0732
_reflns_number_observed          1655
_reflns_number_total             1952
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9702972B_1.cif
_cod_data_source_block           aq_cpd1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.0632P] 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^)+(0.0372P)^2^+0.0632P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        623.03(12)
_cod_original_formula_sum        'C6 H10 Cu0.50 N6 Na O9'
_cod_database_code               4117068
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.0000 0.0000 0.5000 0.0165(2) Uani 1 d S
O1 O 0.2543(4) -0.0998(3) 0.5209(3) 0.0390(7) Uani 1 d .
H1 H 0.2909(55) -0.1155(38) 0.5804(43) 0.024(11) Uiso 1 d .
H2 H 0.3161(69) -0.1525(49) 0.4659(52) 0.074(14) Uiso 1 d .
N1 N 0.0115(4) 0.0670(2) 0.6438(3) 0.0174(5) Uani 1 d .
C2 C 0.0984(4) 0.2007(3) 0.5866(3) 0.0176(6) Uani 1 d .
O2 O 0.2039(3) 0.2633(2) 0.4537(2) 0.0264(5) Uani 1 d .
N3 N 0.0603(4) 0.2636(3) 0.6810(3) 0.0191(6) Uani 1 d .
H3 H 0.1115(50) 0.3292(36) 0.6505(38) 0.019(10) Uiso 1 d .
C4 C -0.0551(4) 0.2001(3) 0.8293(3) 0.0178(6) Uani 1 d .
O4 O -0.0885(3) 0.2598(2) 0.9103(2) 0.0278(5) Uani 1 d .
N5 N -0.1313(4) 0.0650(3) 0.8784(3) 0.0191(6) Uani 1 d .
H5 H -0.1967(47) 0.0219(32) 0.9561(36) 0.012(9) Uiso 1 d .
C6 C -0.1039(4) -0.0031(3) 0.7893(3) 0.0165(6) Uani 1 d .
O6 O -0.1827(3) -0.1243(2) 0.8406(2) 0.0262(5) Uani 1 d .
N7 N 0.5912(4) 0.2575(2) 0.6230(3) 0.0182(5) Uani 1 d .
C8 C 0.6728(4) 0.3914(3) 0.5674(3) 0.0178(6) Uani 1 d .
O8 O 0.7841(3) 0.4566(2) 0.4355(2) 0.0261(5) Uani 1 d .
N9 N 0.6341(4) 0.4562(3) 0.6610(3) 0.0213(6) Uani 1 d .
H9 H 0.6849(49) 0.5239(35) 0.6335(36) 0.016(9) Uiso 1 d .
C10 C 0.5134(4) 0.3968(3) 0.8064(3) 0.0189(6) Uani 1 d .
O10 O 0.4828(3) 0.4563(2) 0.8881(2) 0.0275(5) Uani 1 d .
N11 N 0.4317(4) 0.2639(3) 0.8551(3) 0.0225(6) Uani 1 d .
H11 H 0.3629(50) 0.2275(34) 0.9322(38) 0.018(9) Uiso 1 d .
C12 C 0.4704(4) 0.1913(3) 0.7681(3) 0.0180(6) Uani 1 d .
O12 O 0.3929(3) 0.0681(2) 0.8253(2) 0.0243(5) Uani 1 d .
Na1 Na -0.2407(2) 0.40154(12) 1.02973(13) 0.0286(3) Uani 1 d .
O13 O -0.0025(4) -0.6030(3) 1.1689(3) 0.0353(6) Uani 1 d .
H13 H 0.0476(82) -0.6774(58) 1.1882(59) 0.085(20) Uiso 1 d .
H14 H -0.0558(72) -0.5965(49) 1.2453(57) 0.065(16) Uiso 1 d .
O14 O 0.4262(4) -0.1787(3) 0.7545(3) 0.0337(6) Uani 1 d .
H15 H 0.5367(76) -0.1958(50) 0.7254(55) 0.066(18) Uiso 1 d .
H16 H 0.4297(69) -0.1123(51) 0.7775(52) 0.070(16) Uiso 1 d .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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_publ_flag
O1 Cu1 N1 89.71(10) y
Cu1 O1 H1 122.5(30) ?
Cu1 O1 H2 121.5(27) ?
H1 O1 H2 113.9(41) ?
C6 N1 C2 121.6(2) ?
C6 N1 Cu1 119.6(2) ?
C2 N1 Cu1 117.2(2) ?
O2 C2 N1 120.9(2) ?
O2 C2 N3 121.5(3) ?
N1 C2 N3 117.5(3) ?
C4 N3 C2 124.4(3) ?
C4 N3 H3 120.4(28) ?
C2 N3 H3 115.0(28) ?
O4 C4 N5 122.9(3) ?
O4 C4 N3 122.9(3) ?
N5 C4 N3 114.2(2) ?
C4 O4 Na1 161.2(2) ?
C4 N5 C6 124.5(3) ?
C4 N5 H5 122.9(24) ?
C6 N5 H5 112.6(24) ?
O6 C6 N1 121.3(2) ?
O6 C6 N5 121.0(3) ?
N1 C6 N5 117.7(2) ?
C8 N7 C12 119.7(2) ?
O8 C8 N7 122.1(2) ?
O8 C8 N9 119.0(3) ?
N7 C8 N9 118.9(3) ?
C10 N9 C8 124.5(3) ?
C10 N9 H9 116.7(26) ?
C8 N9 H9 118.7(26) ?
O10 C10 N9 123.3(3) ?
O10 C10 N11 122.7(3) ?
N9 C10 N11 114.0(3) ?
C10 N11 C12 124.2(3) ?
C10 N11 H11 118.8(26) ?
C12 N11 H11 117.1(26) ?
O12 C12 N7 122.4(2) ?
O12 C12 N11 118.9(3) ?
N7 C12 N11 118.7(3) ?
H13 O13 H14 108.5(49) ?
H15 O14 H16 107.2(47) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 1.929(3) y
Cu1 N1 1.949(2) y
O1 H1 0.68(4) ?
O1 H2 0.95(5) ?
N1 C6 1.350(4) ?
N1 C2 1.362(4) ?
C2 O2 1.232(3) ?
C2 N3 1.367(4) ?
N3 C4 1.366(4) ?
N3 H3 0.69(3) ?
C4 O4 1.221(3) ?
C4 N5 1.362(4) ?
O4 Na1 2.316(2) ?
N5 C6 1.370(4) ?
N5 H5 0.74(3) ?
C6 O6 1.236(3) ?
N7 C8 1.352(4) ?
N7 C12 1.354(4) ?
C8 O8 1.239(3) ?
C8 N9 1.375(4) ?
N9 C10 1.354(4) ?
N9 H9 0.71(3) ?
C10 O10 1.227(3) ?
C10 N11 1.357(4) ?
N11 C12 1.382(4) ?
N11 H11 0.73(3) ?
C12 O12 1.241(3) ?
O13 H13 0.78(5) ?
O13 H14 0.80(5) ?
O14 H15 0.75(5) ?
O14 H16 0.84(5) ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2021-10-29T14:10:00+03:00
'Updated bibliographic information.'
