#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:05:51 +0100 (Thu, 24 Mar 2016) $
#$Revision: 179556 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/4/50/25/4502529.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_4502529
loop_
_publ_author_name
'Zhang, Jian-Yong'
'Cheng, Ai-Ling'
'Sun, Qian'
'Yue, Qi'
'Gao, En-Qing'
_publ_section_title
;
 Syntheses, Structures, and Properties of Honeycomb and Square Grid
 Coordination Polymers with In Situ Formed
 5-(2&#x2032;-Pyrimidyl)tetrazolate
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2908
_journal_paper_doi               10.1021/cg9013398
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C17 H15.66 N18.67 Na O1.66 Zn'
_chemical_formula_weight         596.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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                120.000(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4655(6)
_cell_length_b                   10.4655(4)
_cell_length_c                   14.020(2)
_cell_measurement_reflns_used    3757
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      2.25
_cell_volume                     1329.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7688
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.9901
_exptl_absorpt_correction_T_min  0.8262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism-shaped crystal'
_exptl_crystal_F_000             605
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         983
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.376
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0388P)^2^+1.0845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                906
_reflns_number_total             983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9013398_si_003.cif
_cod_data_source_block           s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-31c '
_cod_database_code               4502529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.3333 0.6667 0.2500 0.0464(7) Uani 1 6 d S . .
Zn2 Zn 0.6667 0.3333 0.2500 0.0390(3) Uani 1 6 d S . .
N1 N 0.5079(3) 0.3631(3) 0.1662(2) 0.0548(7) Uani 1 1 d D . .
N4 N 0.3771(4) 0.4848(4) 0.1602(2) 0.0613(8) Uani 1 1 d . . .
C1 C 0.4725(4) 0.4579(4) 0.2056(3) 0.0602(9) Uani 1 1 d D A .
N2 N 0.4287(10) 0.3259(10) 0.0994(6) 0.0579(19) Uani 0.50 1 d PD A 1
N3 N 0.3559(9) 0.3970(9) 0.0944(5) 0.0646(19) Uani 0.50 1 d PD A 1
C2 C 0.4433(14) 0.2899(13) 0.0732(7) 0.062(3) Uani 0.50 1 d PD A 2
H2A H 0.4707 0.2259 0.0464 0.074 Uiso 0.50 1 calc PR A 2
C3 C 0.3425(11) 0.3172(11) 0.0269(5) 0.085(3) Uani 0.50 1 d P A 2
H3A H 0.3004 0.2722 -0.0309 0.102 Uiso 0.50 1 calc PR A 2
C4 C 0.3067(11) 0.4150(12) 0.0704(6) 0.073(3) Uani 0.50 1 d P A 2
H4A H 0.2384 0.4356 0.0424 0.088 Uiso 0.50 1 calc PR A 2
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
Na1 0.0392(9) 0.0392(9) 0.0608(18) 0.000 0.000 0.0196(5)
Zn2 0.0382(3) 0.0382(3) 0.0405(5) 0.000 0.000 0.01911(17)
N1 0.0490(15) 0.0538(16) 0.0647(18) 0.0001(13) -0.0036(13) 0.0281(13)
N4 0.069(2) 0.0652(19) 0.0599(18) -0.0101(15) -0.0080(14) 0.0408(16)
C1 0.0504(19) 0.0498(19) 0.087(3) 0.0146(17) 0.0136(17) 0.0304(17)
N2 0.068(4) 0.075(5) 0.045(5) -0.023(4) -0.020(4) 0.047(4)
N3 0.081(5) 0.082(5) 0.050(4) -0.019(3) -0.027(4) 0.055(4)
C2 0.072(6) 0.073(6) 0.041(5) -0.028(4) -0.018(4) 0.038(5)
C3 0.097(7) 0.102(7) 0.039(4) -0.026(4) -0.038(4) 0.038(6)
C4 0.078(6) 0.092(7) 0.053(5) -0.020(4) -0.039(4) 0.045(5)
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'
Zn Zn 0.2839 1.4301 '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'
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_1
_geom_angle_site_symmetry_3
N4 Na1 N4 97.82(15) 6_565 3_565
N4 Na1 N4 97.00(9) 6_565 5
N4 Na1 N4 70.75(14) 3_565 5
N4 Na1 N4 70.75(14) 6_565 2_665
N4 Na1 N4 97.00(9) 3_565 2_665
N4 Na1 N4 161.80(15) 5 2_665
N4 Na1 N4 161.80(15) 6_565 .
N4 Na1 N4 97.00(9) 3_565 .
N4 Na1 N4 97.82(15) 5 .
N4 Na1 N4 97.00(9) 2_665 .
N4 Na1 N4 97.00(9) 6_565 4_665
N4 Na1 N4 161.80(15) 3_565 4_665
N4 Na1 N4 97.00(9) 5 4_665
N4 Na1 N4 97.82(15) 2_665 4_665
N4 Na1 N4 70.75(14) . 4_665
N1 Zn2 N1 97.42(15) 5_655 2_655
N1 Zn2 N1 93.72(11) 5_655 6
N1 Zn2 N1 76.81(15) 2_655 6
N1 Zn2 N1 76.81(15) 5_655 3_665
N1 Zn2 N1 93.72(11) 2_655 3_665
N1 Zn2 N1 165.78(15) 6 3_665
N1 Zn2 N1 93.72(11) 5_655 4_665
N1 Zn2 N1 165.78(15) 2_655 4_665
N1 Zn2 N1 93.72(11) 6 4_665
N1 Zn2 N1 97.42(15) 3_665 4_665
N1 Zn2 N1 165.78(15) 5_655 .
N1 Zn2 N1 93.72(11) 2_655 .
N1 Zn2 N1 97.42(15) 6 .
N1 Zn2 N1 93.72(11) 3_665 .
N1 Zn2 N1 76.81(15) 4_665 .
N2 N1 C1 99.4(4) . .
N2 N1 C2 22.1(6) . .
C1 N1 C2 121.2(5) . .
N2 N1 Zn2 147.1(4) . .
C1 N1 Zn2 113.4(2) . .
C2 N1 Zn2 125.4(5) . .
N3 N4 C1 94.3(4) . .
N3 N4 C4 29.4(5) . .
C1 N4 C4 123.7(5) . .
N3 N4 Na1 154.4(4) . .
C1 N4 Na1 111.2(2) . .
C4 N4 Na1 125.1(5) . .
N4 C1 N1 118.3(4) . .
N4 C1 C1 123.4(2) . 4_665
N1 C1 C1 118.2(2) . 4_665
N4 C1 N3 41.0(3) . .
N1 C1 N3 77.3(3) . .
C1 C1 N3 164.4(2) 4_665 .
N4 C1 N2 81.1(3) . .
N1 C1 N2 37.3(3) . .
C1 C1 N2 155.4(3) 4_665 .
N3 C1 N2 40.1(3) . .
N1 N2 N3 111.6(7) . .
N1 N2 C1 43.4(3) . .
N3 N2 C1 68.3(4) . .
N4 N3 N2 116.2(7) . .
N4 N3 C1 44.6(3) . .
N2 N3 C1 71.6(5) . .
C3 C2 N1 120.1(8) . .
C3 C2 H2A 120.0 . .
N1 C2 H2A 120.0 . .
C2 C3 C4 117.3(7) . .
C2 C3 H3A 121.4 . .
C4 C3 H3A 121.4 . .
C3 C4 N4 119.4(8) . .
C3 C4 H4A 120.3 . .
N4 C4 H4A 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 N4 2.508(3) 6_565
Na1 N4 2.508(3) 3_565
Na1 N4 2.508(3) 5
Na1 N4 2.508(3) 2_665
Na1 N4 2.508(3) .
Na1 N4 2.508(3) 4_665
Zn2 N1 2.180(3) 5_655
Zn2 N1 2.180(3) 2_655
Zn2 N1 2.180(3) 6
Zn2 N1 2.180(3) 3_665
Zn2 N1 2.180(3) 4_665
Zn2 N1 2.180(3) .
N1 N2 1.181(8) .
N1 C1 1.340(4) .
N1 C2 1.492(8) .
N4 N3 1.241(7) .
N4 C1 1.328(4) .
N4 C4 1.456(8) .
C1 C1 1.442(8) 4_665
C1 N3 1.885(8) .
C1 N2 1.925(8) .
N2 N3 1.307(10) .
C2 C3 1.385(15) .
C2 H2A 0.9300 .
C3 C4 1.395(15) .
C3 H3A 0.9300 .
C4 H4A 0.9300 .
