#------------------------------------------------------------------------------
#$Date: 2015-07-11 00:43:24 +0300 (Sat, 11 Jul 2015) $
#$Revision: 143586 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/52/7035222.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_7035222
loop_
_publ_author_name
'Marino, Nadia'
'Armentano, Donatella'
'De Munno, Giovanni'
'Lloret, Francesc'
'Cano, Joan'
'Julve, Miguel'
_publ_section_title
;
 Towards a better understanding of honeycomb alternating magnetic
 networks.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11040
_journal_page_last               11051
_journal_paper_doi               10.1039/c5dt00553a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C12 H16 N4 O8 Zn2, (O5)'
_chemical_formula_sum            'C12 H16 N4 O13 Zn2'
_chemical_formula_weight         555.03
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-12-16 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.659(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5335(10)
_cell_length_b                   16.614(2)
_cell_length_c                   6.1915(6)
_cell_measurement_reflns_used    4932
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.42
_cell_measurement_theta_min      2.50
_cell_volume                     960.44(18)
_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  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10829
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.452
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             560
_exptl_crystal_recrystallization_method 'slow diffusion'
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0475P)²+0.9680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1359
_reflns_number_total             1520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00553a1.cif
_cod_data_source_block           zn2dc2m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035221--7035223.cif.
;
_cod_original_cell_volume        960.42(18)
_cod_database_code               7035222
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.861
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.5000 0.67327(2) 0.5000 0.02821(12) Uani 1 2 d S T P
C1 C 0.4533(2) 0.5000 0.3882(4) 0.0227(4) Uani 1 2 d S T P
N1 N 0.41625(16) 0.57100(9) 0.2979(2) 0.0268(3) Uani 1 1 d . . .
C2 C 0.3357(2) 0.57075(13) 0.0931(3) 0.0339(4) Uani 1 1 d . . .
H2 H 0.3068 0.6194 0.0239 0.041 Uiso 1 1 calc R U .
C3 C 0.2952(3) 0.5000 -0.0156(5) 0.0383(6) Uani 1 2 d S T P
H3 H 0.2418 0.5000 -0.1591 0.046 Uiso 1 2 calc R U P
C4 C 0.2440(2) 0.72824(11) 0.6085(3) 0.0281(4) Uani 1 1 d . . .
O1 O 0.34123(18) 0.68067(9) 0.6859(3) 0.0368(3) Uani 1 1 d . . .
O2 O 0.36311(16) 0.75521(9) 0.3118(2) 0.0352(3) Uani 1 1 d . . .
O1W O 1.0000 0.3434(4) 1.0000 0.0619(15) Uiso 0.5 2 d S . P
O2W O 1.0824(9) 0.4581(5) 1.3573(13) 0.124(3) Uiso 0.5 1 d . . P
O3W O 1.0389(8) 0.6162(4) 1.2205(11) 0.1017(19) Uiso 0.5 1 d . . P
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'
Zn Zn 0.2839 1.4301 '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
O2 Zn1 O2 97.93(9) . 2_656
O2 Zn1 O1 95.50(6) . 2_656
O2 Zn1 O1 80.01(5) 2_656 2_656
O2 Zn1 O1 80.01(5) . .
O2 Zn1 O1 95.50(6) 2_656 .
O1 Zn1 O1 173.23(8) 2_656 .
O2 Zn1 N1 94.22(6) . .
O2 Zn1 N1 163.11(6) 2_656 .
O1 Zn1 N1 87.20(6) 2_656 .
O1 Zn1 N1 98.14(6) . .
O2 Zn1 N1 163.11(6) . 2_656
O2 Zn1 N1 94.23(6) 2_656 2_656
O1 Zn1 N1 98.13(6) 2_656 2_656
O1 Zn1 N1 87.20(6) . 2_656
N1 Zn1 N1 76.59(8) . 2_656
O2 Zn1 Zn1 98.35(4) . 8_565
O2 Zn1 Zn1 40.14(4) 2_656 8_565
O1 Zn1 Zn1 39.88(4) 2_656 8_565
O1 Zn1 Zn1 135.38(5) . 8_565
N1 Zn1 Zn1 126.32(4) . 8_565
N1 Zn1 Zn1 98.51(4) 2_656 8_565
O2 Zn1 Zn1 40.14(4) . 7_566
O2 Zn1 Zn1 98.34(4) 2_656 7_566
O1 Zn1 Zn1 135.38(5) 2_656 7_566
O1 Zn1 Zn1 39.88(4) . 7_566
N1 Zn1 Zn1 98.51(4) . 7_566
N1 Zn1 Zn1 126.32(4) 2_656 7_566
Zn1 Zn1 Zn1 123.716(13) 8_565 7_566
O2 Zn1 Zn1 131.04(5) . 6_565
O2 Zn1 Zn1 131.04(5) 2_656 6_565
O1 Zn1 Zn1 93.38(4) 2_656 6_565
O1 Zn1 Zn1 93.39(4) . 6_565
N1 Zn1 Zn1 38.30(4) . 6_565
N1 Zn1 Zn1 38.30(4) 2_656 6_565
Zn1 Zn1 Zn1 118.142(6) 8_565 6_565
Zn1 Zn1 Zn1 118.142(7) 7_566 6_565
O2 Zn1 Zn1 121.05(4) . 1_655
O2 Zn1 Zn1 58.95(4) 2_656 1_655
O1 Zn1 Zn1 32.99(5) 2_656 1_655
O1 Zn1 Zn1 147.01(5) . 1_655
N1 Zn1 Zn1 104.59(4) . 1_655
N1 Zn1 Zn1 75.41(4) 2_656 1_655
Zn1 Zn1 Zn1 28.142(6) 8_565 1_655
Zn1 Zn1 Zn1 151.858(7) 7_566 1_655
Zn1 Zn1 Zn1 90.0 6_565 1_655
O2 Zn1 Zn1 145.70(4) . 3_545
O2 Zn1 Zn1 108.22(5) 2_656 3_545
O1 Zn1 Zn1 68.52(4) 2_656 3_545
O1 Zn1 Zn1 117.95(4) . 3_545
N1 Zn1 Zn1 56.27(4) . 3_545
N1 Zn1 Zn1 36.28(4) 2_656 3_545
Zn1 Zn1 Zn1 88.294(10) 8_565 3_545
Zn1 Zn1 Zn1 147.991(5) 7_566 3_545
Zn1 Zn1 Zn1 29.849(4) 6_565 3_545
Zn1 Zn1 Zn1 60.151(4) 1_655 3_545
O2 Zn1 Zn1 141.34(4) . 6_665
O2 Zn1 Zn1 84.14(4) 2_656 6_665
O1 Zn1 Zn1 46.57(5) 2_656 6_665
O1 Zn1 Zn1 138.46(4) . 6_665
N1 Zn1 Zn1 79.05(4) . 6_665
N1 Zn1 Zn1 51.58(4) 2_656 6_665
Zn1 Zn1 Zn1 59.269(9) 8_565 6_665
Zn1 Zn1 Zn1 177.015(8) 7_566 6_665
Zn1 Zn1 Zn1 58.873(5) 6_565 6_665
Zn1 Zn1 Zn1 31.127(5) 1_655 6_665
Zn1 Zn1 Zn1 29.024(3) 3_545 6_665
N1 C1 N1 126.2(2) 6_565 .
N1 C1 C1 116.88(11) 6_565 2_656
N1 C1 C1 116.88(11) . 2_656
C1 N1 C2 116.70(17) . .
C1 N1 Zn1 114.82(12) . .
C2 N1 Zn1 128.46(13) . .
N1 C2 C3 121.12(19) . .
N1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C2 C3 C2 118.1(3) . 6_565
C2 C3 H3 121.0 . .
C2 C3 H3 121.0 6_565 .
O1 C4 O2 126.46(17) . 7_566
O1 C4 C4 116.9(2) . 7_566
O2 C4 C4 116.7(2) 7_566 7_566
C4 O1 Zn1 113.26(12) . .
C4 O2 Zn1 113.17(12) 7_566 .
O3W O1W O3W 126.7(7) 6_565 5_767
O3W O1W O2W 14.9(3) 6_565 .
O3W O1W O2W 112.2(5) 5_767 .
O3W O1W O2 139.7(3) 6_565 4_646
O3W O1W O2 71.7(3) 5_767 4_646
O2W O1W O2 137.85(17) . 4_646
O2W O2W O3W 145.0(4) 6_565 6_565
O2W O2W O3W 18.2(2) 6_565 .
O3W O2W O3W 126.7(5) 6_565 .
O2W O2W O1W 131.00(18) 6_565 .
O3W O2W O1W 14.8(3) 6_565 .
O3W O2W O1W 112.9(3) . .
O2W O2W O2W 61.8(3) 6_565 5_768
O3W O2W O2W 127.3(6) 6_565 5_768
O3W O2W O2W 70.7(3) . 5_768
O1W O2W O2W 132.3(4) . 5_768
O1W O3W O2W 150.3(6) 5_767 6_565
O1W O3W O3W 26.6(3) 5_767 2_757
O2W O3W O3W 124.1(4) 6_565 2_757
O1W O3W O2W 134.3(5) 5_767 .
O2W O3W O2W 16.8(3) 6_565 .
O3W O3W O2W 107.8(2) 2_757 .
O1W O3W O2 78.3(3) 5_767 8_566
O2W O3W O2 127.6(4) 6_565 8_566
O3W O3W O2 98.6(3) 2_757 8_566
O2W O3W O2 135.3(3) . 8_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.0736(14) .
Zn1 O2 2.0736(15) 2_656
Zn1 O1 2.0820(16) 2_656
Zn1 O1 2.0820(16) .
Zn1 N1 2.1649(16) .
Zn1 N1 2.1649(16) 2_656
Zn1 Zn1 5.4058(5) 8_565
Zn1 Zn1 5.4058(5) 7_566
Zn1 Zn1 5.7572(9) 6_565
Zn1 Zn1 9.5335(10) 1_655
Zn1 Zn1 9.5774(9) 3_545
Zn1 Zn1 11.1370(10) 6_665
C1 N1 1.3225(18) 6_565
C1 N1 1.3225(18) .
C1 C1 1.487(5) 2_656
N1 C2 1.343(2) .
C2 C3 1.371(3) .
C2 H2 0.9300 .
C3 C2 1.371(3) 6_565
C3 H3 0.9300 .
C4 O1 1.239(2) .
C4 O2 1.251(2) 7_566
C4 C4 1.550(4) 7_566
O2 C4 1.251(2) 7_566
O1W O3W 1.499(7) 6_565
O1W O3W 1.499(7) 5_767
O1W O2W 2.906(9) .
O1W O2 2.931(4) 4_646
O2W O2W 1.392(16) 6_565
O2W O3W 1.507(9) 6_565
O2W O3W 2.765(11) .
O2W O2W 2.941(16) 5_768
O3W O1W 1.499(7) 5_767
O3W O2W 1.507(9) 6_565
O3W O3W 2.680(14) 2_757
O3W O2 2.842(7) 8_566
