#------------------------------------------------------------------------------
#$Date: 2017-09-20 06:26:41 +0300 (Wed, 20 Sep 2017) $
#$Revision: 201060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/42/7044286.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_7044286
loop_
_publ_author_name
'Yu, Qiong'
'Cheng, Guangbin'
'Ju, Xuehai'
'Lu, Chunxu'
'Lin, Qiuhan'
'Yang, Hongwei'
_publ_section_title
;
 An interesting 1,4,2,5-dioxadiazine-furazan system: structural
 modification by incorporating versatile functionalities
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02098H
_journal_year                    2017
_chemical_formula_moiety         'C10 H4 N16 O20'
_chemical_formula_sum            'C10 H4 N16 O20'
_chemical_formula_weight         668.29
_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
_audit_update_record
;
2016-05-03 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.787(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.477(3)
_cell_length_b                   6.0354(7)
_cell_length_c                   21.647(3)
_cell_measurement_reflns_used    1559
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      3.13
_cell_volume                     2275.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1481
_diffrn_reflns_av_sigmaI/netI    0.1487
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12671
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         3716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1743
_refine_ls_R_factor_gt           0.0607
_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)+(0.0168P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                1792
_reflns_number_total             3716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02098h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2275.3(5)
_cod_original_sg_symbol_Hall     '-P 2ybc  '
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7044286
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
C1 C 0.2588(3) 0.3294(7) 0.2868(2) 0.0155(11) Uani 1 1 d .
C2 C 0.2465(3) 0.6454(7) 0.2082(2) 0.0146(11) Uani 1 1 d .
C3 C 0.2298(2) 0.0870(7) 0.3805(2) 0.0160(12) Uani 1 1 d .
C4 C 0.2680(3) 0.1383(7) 0.3276(2) 0.0147(11) Uani 1 1 d .
C5 C 0.1020(2) 0.1065(7) 0.4237(2) 0.0211(12) Uani 1 1 d .
H5A H 0.0918 0.1488 0.4664 0.025 Uiso 1 1 calc R
H5B H 0.1071 -0.0567 0.4223 0.025 Uiso 1 1 calc R
C6 C 0.0350(3) 0.1774(7) 0.3793(2) 0.0214(12) Uani 1 1 d .
C7 C 0.2729(3) 0.8761(7) 0.1111(2) 0.0169(12) Uani 1 1 d .
C8 C 0.2362(3) 0.8337(7) 0.1657(2) 0.0154(11) Uani 1 1 d .
C9 C 0.3987(2) 0.8270(6) 0.0678(2) 0.0159(11) Uani 1 1 d .
H9A H 0.3988 0.9907 0.0705 0.019 Uiso 1 1 calc R
H9B H 0.4073 0.7861 0.0246 0.019 Uiso 1 1 calc R
C10 C 0.4650(3) 0.7357(6) 0.1114(2) 0.0174(12) Uani 1 1 d .
N1 N 0.2050(2) 0.4634(5) 0.29584(18) 0.0215(10) Uani 1 1 d .
N2 N 0.2988(2) 0.5099(5) 0.19860(18) 0.0220(10) Uani 1 1 d .
N3 N 0.2505(2) -0.1084(6) 0.40122(19) 0.0232(10) Uani 1 1 d .
N4 N 0.3141(2) -0.0224(6) 0.31662(19) 0.0260(11) Uani 1 1 d .
N5 N 0.1733(2) 0.2067(5) 0.40869(18) 0.0175(10) Uani 1 1 d .
N6 N 0.2017(2) 0.3902(6) 0.44568(19) 0.0208(10) Uani 1 1 d .
N7 N 0.0506(2) 0.1482(7) 0.3118(2) 0.0293(11) Uani 1 1 d .
N8 N -0.0352(2) 0.0350(7) 0.3886(2) 0.0341(12) Uani 1 1 d .
N9 N 0.0109(3) 0.4150(7) 0.3892(2) 0.0328(12) Uani 1 1 d .
N10 N 0.2528(2) 1.0702(6) 0.08975(19) 0.0230(10) Uani 1 1 d .
N11 N 0.1925(2) 1.0022(6) 0.17777(19) 0.0243(10) Uani 1 1 d .
N12 N 0.3248(2) 0.7461(5) 0.08176(17) 0.0143(9) Uani 1 1 d .
N13 N 0.2918(3) 0.5744(6) 0.04317(19) 0.0235(10) Uani 1 1 d .
N14 N 0.5371(2) 0.8625(7) 0.1007(2) 0.0313(11) Uani 1 1 d .
N15 N 0.4813(3) 0.4902(6) 0.1007(2) 0.0270(11) Uani 1 1 d .
N16 N 0.4525(2) 0.7655(6) 0.1791(2) 0.0253(11) Uani 1 1 d .
O1 O 0.19848(18) 0.6487(5) 0.25360(16) 0.0272(9) Uani 1 1 d .
O2 O 0.30915(18) 0.3337(5) 0.24327(16) 0.0303(9) Uani 1 1 d .
O3 O 0.30353(18) -0.1782(4) 0.36232(16) 0.0269(9) Uani 1 1 d .
O4 O 0.1545(2) 0.4852(5) 0.47379(17) 0.0327(9) Uani 1 1 d .
O5 O 0.26890(19) 0.4321(4) 0.44231(15) 0.0244(9) Uani 1 1 d .
O6 O 0.0954(2) 0.0011(5) 0.30219(16) 0.0322(9) Uani 1 1 d .
O7 O 0.0164(2) 0.2673(6) 0.27408(18) 0.0532(12) Uani 1 1 d .
O8 O -0.0825(2) 0.0109(6) 0.3452(2) 0.0613(13) Uani 1 1 d .
O9 O -0.0372(2) -0.0461(7) 0.43937(19) 0.0550(12) Uani 1 1 d .
O10 O -0.0435(2) 0.4403(6) 0.4189(2) 0.0714(15) Uani 1 1 d .
O11 O 0.0506(2) 0.5554(5) 0.36929(18) 0.0431(11) Uani 1 1 d .
O12 O 0.20321(19) 1.1508(5) 0.13025(16) 0.0281(9) Uani 1 1 d .
O13 O 0.22339(19) 0.5443(4) 0.04645(15) 0.0251(9) Uani 1 1 d .
O14 O 0.3355(2) 0.4733(5) 0.01337(16) 0.0319(9) Uani 1 1 d .
O15 O 0.5481(2) 0.8946(6) 0.04701(19) 0.0488(11) Uani 1 1 d .
O16 O 0.5774(2) 0.9232(6) 0.1455(2) 0.0485(12) Uani 1 1 d .
O17 O 0.4327(2) 0.3654(5) 0.11667(18) 0.0410(10) Uani 1 1 d .
O18 O 0.5383(2) 0.4440(5) 0.07641(19) 0.0492(11) Uani 1 1 d .
O19 O 0.41196(19) 0.9219(5) 0.19032(15) 0.0300(9) Uani 1 1 d .
O20 O 0.4836(2) 0.6339(6) 0.21531(17) 0.0457(11) Uani 1 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 C1 O2 129.4(4)
N1 C1 C4 117.3(4)
O2 C1 C4 113.3(4)
N2 C2 O1 129.7(4)
N2 C2 C8 117.0(4)
O1 C2 C8 113.3(4)
N3 C3 N5 120.1(4)
N3 C3 C4 110.0(4)
N5 C3 C4 129.8(4)
N4 C4 C3 109.2(4)
N4 C4 C1 121.5(5)
C3 C4 C1 129.3(4)
N5 C5 C6 112.1(4)
N5 C5 H5A 109.2
C6 C5 H5A 109.2
N5 C5 H5B 109.2
C6 C5 H5B 109.2
H5A C5 H5B 107.9
C5 C6 N9 112.8(4)
C5 C6 N7 112.8(4)
N9 C6 N7 108.7(4)
C5 C6 N8 110.3(4)
N9 C6 N8 106.1(4)
N7 C6 N8 105.8(4)
N10 C7 N12 120.9(4)
N10 C7 C8 109.4(4)
N12 C7 C8 129.6(4)
N11 C8 C7 109.8(4)
N11 C8 C2 121.3(5)
C7 C8 C2 128.7(4)
N12 C9 C10 113.2(4)
N12 C9 H9A 108.9
C10 C9 H9A 108.9
N12 C9 H9B 108.9
C10 C9 H9B 108.9
H9A C9 H9B 107.7
N14 C10 N16 106.1(4)
N14 C10 N15 107.4(4)
N16 C10 N15 107.8(4)
N14 C10 C9 108.7(4)
N16 C10 C9 113.1(4)
N15 C10 C9 113.3(4)
C1 N1 O1 114.7(4)
C2 N2 O2 114.9(4)
C3 N3 O3 104.4(4)
C4 N4 O3 104.7(4)
C3 N5 N6 114.7(4)
C3 N5 C5 122.2(3)
N6 N5 C5 117.6(4)
O5 N6 O4 129.6(4)
O5 N6 N5 114.9(4)
O4 N6 N5 115.4(4)
O7 N7 O6 127.6(5)
O7 N7 C6 117.6(4)
O6 N7 C6 114.8(4)
O9 N8 O8 126.2(5)
O9 N8 C6 115.6(4)
O8 N8 C6 118.2(5)
O11 N9 O10 127.7(4)
O11 N9 C6 116.2(4)
O10 N9 C6 116.0(5)
C7 N10 O12 105.0(4)
C8 N11 O12 103.7(4)
C7 N12 N13 115.6(4)
C7 N12 C9 122.4(3)
N13 N12 C9 116.8(4)
O14 N13 O13 128.7(4)
O14 N13 N12 116.0(4)
O13 N13 N12 115.2(4)
O16 N14 O15 126.6(4)
O16 N14 C10 118.0(5)
O15 N14 C10 115.4(4)
O18 N15 O17 127.7(4)
O18 N15 C10 117.7(4)
O17 N15 C10 114.6(4)
O20 N16 O19 128.0(5)
O20 N16 C10 117.2(4)
O19 N16 C10 114.8(4)
C2 O1 N1 115.5(3)
C1 O2 N2 115.7(3)
N3 O3 N4 111.6(3)
N10 O12 N11 112.0(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.267(5)
C1 O2 1.343(5)
C1 C4 1.453(6)
C2 N2 1.257(5)
C2 O1 1.344(5)
C2 C8 1.465(6)
C3 N3 1.303(5)
C3 N5 1.403(5)
C3 C4 1.407(6)
C4 N4 1.296(5)
C5 N5 1.445(5)
C5 C6 1.512(6)
C5 H5A 0.9900
C5 H5B 0.9900
C6 N9 1.515(5)
C6 N7 1.520(6)
C6 N8 1.525(6)
C7 N10 1.297(5)
C7 N12 1.392(5)
C7 C8 1.414(6)
C8 N11 1.311(5)
C9 N12 1.437(5)
C9 C10 1.534(6)
C9 H9A 0.9900
C9 H9B 0.9900
C10 N14 1.510(6)
C10 N16 1.511(6)
C10 N15 1.530(5)
N1 O1 1.443(4)
N2 O2 1.439(4)
N3 O3 1.369(5)
N4 O3 1.388(4)
N5 N6 1.431(5)
N6 O5 1.209(4)
N6 O4 1.210(5)
N7 O7 1.208(5)
N7 O6 1.213(5)
N8 O9 1.207(5)
N8 O8 1.207(5)
N9 O11 1.199(5)
N9 O10 1.201(5)
N10 O12 1.372(5)
N11 O12 1.389(4)
N12 N13 1.423(5)
N13 O14 1.206(5)
N13 O13 1.217(5)
N14 O16 1.207(5)
N14 O15 1.209(5)
N15 O18 1.198(5)
N15 O17 1.207(5)
N16 O20 1.212(4)
N16 O19 1.217(4)
