#------------------------------------------------------------------------------
#$Date: 2017-09-20 06:26:41 +0300 (Wed, 20 Sep 2017) $
#$Revision: 201060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/42/7044290.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_7044290
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         '2(C H5 N6), C6 N10 O8'
_chemical_formula_sum            'C8 H10 N22 O8'
_chemical_formula_weight         542.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.477(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3360(14)
_cell_length_b                   4.4928(5)
_cell_length_c                   16.633(2)
_cell_measurement_reflns_used    971
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      3.72
_cell_volume                     990.22(19)
_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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5412
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         1814
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0433
_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)+(0.0434P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                1170
_reflns_number_total             1814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02098h2.cif
_cod_data_source_block           1_CCDC4
_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        990.2(2)
_cod_original_sg_symbol_Hall     '-P 2yn  '
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7044290
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.53436(19) 0.4570(6) 0.07454(14) 0.0165(6) Uani 1 1 d .
C2 C 0.55343(18) 0.4853(6) 0.23377(14) 0.0184(6) Uani 1 1 d .
C3 C 0.57804(19) 0.3793(6) 0.15679(15) 0.0170(6) Uani 1 1 d .
C4 C 0.68037(19) 0.5701(6) 0.52087(16) 0.0199(6) Uani 1 1 d .
N1 N 0.52378(16) 0.3197(5) -0.06435(12) 0.0203(5) Uani 1 1 d .
N2 N 0.61291(16) 0.3517(5) 0.29091(12) 0.0215(5) Uani 1 1 d .
N3 N 0.65086(16) 0.1848(5) 0.16798(13) 0.0230(6) Uani 1 1 d .
N4 N 0.47458(16) 0.6824(5) 0.23900(12) 0.0241(6) Uani 1 1 d .
N5 N 0.46168(17) 0.7774(5) 0.31206(13) 0.0251(6) Uani 1 1 d .
N6 N 0.75514(15) 0.4711(5) 0.57432(13) 0.0218(6) Uani 1 1 d .
N7 N 0.80918(16) 0.2571(5) 0.53961(14) 0.0268(6) Uani 1 1 d .
N8 N 0.76975(17) 0.2252(5) 0.46665(14) 0.0267(6) Uani 1 1 d .
N9 N 0.69013(16) 0.4156(5) 0.45388(13) 0.0211(6) Uani 1 1 d D
H9 H 0.6580(17) 0.427(6) 0.4029(11) 0.025 Uiso 1 1 d D
N10 N 0.77620(18) 0.5729(6) 0.65352(14) 0.0307(6) Uani 1 1 d D
H10A H 0.8370(15) 0.665(6) 0.6570(17) 0.037 Uiso 1 1 d D
H10B H 0.7661(19) 0.414(5) 0.6867(15) 0.037 Uiso 1 1 d D
N11 N 0.61312(17) 0.7738(6) 0.53339(14) 0.0254(6) Uani 1 1 d D
H11A H 0.6159(19) 0.862(6) 0.5828(11) 0.031 Uiso 1 1 d D
H11B H 0.5694(17) 0.811(6) 0.4900(12) 0.031 Uiso 1 1 d D
O1 O 0.56377(14) 0.2658(4) 0.01861(10) 0.0243(5) Uani 1 1 d .
O2 O 0.67395(13) 0.1634(4) 0.25048(10) 0.0253(5) Uani 1 1 d .
O3 O 0.38562(14) 0.9413(5) 0.31652(11) 0.0377(6) Uani 1 1 d .
O4 O 0.51949(14) 0.7159(5) 0.37456(11) 0.0325(6) 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
_geom_angle_site_symmetry_1
N1 C1 O1 129.0(2) 3_665
N1 C1 C3 119.0(2) 3_665
O1 C1 C3 112.0(2) .
N2 C2 N4 130.4(2) .
N2 C2 C3 108.3(2) .
N4 C2 C3 121.3(2) .
N3 C3 C2 109.6(2) .
N3 C3 C1 120.2(2) .
C2 C3 C1 130.1(2) .
N11 C4 N9 128.9(2) .
N11 C4 N6 126.7(2) .
N9 C4 N6 104.3(2) .
C1 N1 O1 114.5(2) 3_665
C2 N2 O2 105.40(19) .
C3 N3 O2 105.6(2) .
N5 N4 C2 116.4(2) .
O4 N5 O3 120.2(2) .
O4 N5 N4 124.2(2) .
O3 N5 N4 115.6(2) .
C4 N6 N7 110.0(2) .
C4 N6 N10 125.2(2) .
N7 N6 N10 124.8(2) .
N8 N7 N6 107.5(2) .
N7 N8 N9 108.0(2) .
C4 N9 N8 110.2(2) .
C4 N9 H9 132.2(17) .
N8 N9 H9 117.4(17) .
N6 N10 H10A 107.1(19) .
N6 N10 H10B 106.5(18) .
H10A N10 H10B 120(2) .
C4 N11 H11A 119.1(16) .
C4 N11 H11B 113.4(18) .
H11A N11 H11B 127(2) .
C1 O1 N1 116.47(18) .
N3 O2 N2 111.13(17) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.268(3) 3_665
C1 O1 1.356(3) .
C1 C3 1.467(3) .
C2 N2 1.312(3) .
C2 N4 1.385(3) .
C2 C3 1.438(3) .
C3 N3 1.304(3) .
C4 N11 1.314(3) .
C4 N9 1.332(3) .
C4 N6 1.335(3) .
N1 C1 1.268(3) 3_665
N1 O1 1.442(3) .
N2 O2 1.398(3) .
N3 O2 1.375(3) .
N4 N5 1.317(3) .
N5 O4 1.253(3) .
N5 O3 1.262(3) .
N6 N7 1.368(3) .
N6 N10 1.393(3) .
N7 N8 1.275(3) .
N8 N9 1.362(3) .
N9 H9 0.907(17) .
N10 H10A 0.907(17) .
N10 H10B 0.922(17) .
N11 H11A 0.909(17) .
N11 H11B 0.892(16) .
