#------------------------------------------------------------------------------
#$Date: 2017-09-20 06:26:41 +0300 (Wed, 20 Sep 2017) $
#$Revision: 201060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/42/7044292.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_7044292
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 H6 N14 O16'
_chemical_formula_sum            'C10 H6 N14 O16'
_chemical_formula_weight         578.29
_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
;
2015-01-05 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.883(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0094(9)
_cell_length_b                   29.742(5)
_cell_length_c                   6.0976(10)
_cell_measurement_reflns_used    777
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.84
_cell_measurement_theta_min      3.80
_cell_volume                     988.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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     0.71076
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4791
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0514
_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)+(0.0338P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                999
_reflns_number_total             1781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02098h2.cif
_cod_data_source_block           1_CCDC6
_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_sg_symbol_H-M      P2(1)/n
_cod_database_code               7044292
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 0.0495(6) 0.03841(11) 0.2514(6) 0.0186(8) Uani 1 1 d .
C2 C -0.0116(6) 0.08369(11) 0.1746(6) 0.0212(8) Uani 1 1 d .
C3 C 0.2914(6) 0.01884(12) 0.3860(6) 0.0207(8) Uani 1 1 d .
C5 C 0.0594(6) 0.16251(11) 0.1192(6) 0.0208(8) Uani 1 1 d .
H5A H 0.1542 0.1852 0.2418 0.025 Uiso 1 1 calc R
H5B H -0.1149 0.1653 0.0905 0.025 Uiso 1 1 calc R
C6 C 0.0830(6) 0.17217(11) -0.1141(6) 0.0193(8) Uani 1 1 d .
N1 N -0.1510(5) 0.01444(10) 0.1797(5) 0.0288(8) Uani 1 1 d .
N2 N -0.2483(5) 0.08721(10) 0.0553(5) 0.0275(7) Uani 1 1 d .
N3 N 0.4702(5) 0.04626(9) 0.4648(5) 0.0245(7) Uani 1 1 d .
N4 N 0.1460(5) 0.11854(10) 0.2108(5) 0.0227(7) Uani 1 1 d .
H4 H 0.296(6) 0.1138(12) 0.291(6) 0.027 Uiso 1 1 d .
N5 N 0.3499(5) 0.17813(9) -0.0778(6) 0.0258(7) Uani 1 1 d .
N6 N -0.0478(5) 0.21577(10) -0.2349(6) 0.0267(7) Uani 1 1 d .
N7 N -0.0260(6) 0.13464(11) -0.2959(5) 0.0295(8) Uani 1 1 d .
O1 O -0.3376(4) 0.04372(8) 0.0581(4) 0.0310(6) Uani 1 1 d .
O2 O 0.2925(4) -0.02640(7) 0.4059(4) 0.0298(7) Uani 1 1 d .
O3 O 0.5033(4) 0.17627(8) 0.1294(5) 0.0333(7) Uani 1 1 d .
O4 O 0.3872(5) 0.18412(10) -0.2556(5) 0.0488(8) Uani 1 1 d .
O5 O -0.1077(4) 0.23976(8) -0.1069(5) 0.0363(7) Uani 1 1 d .
O6 O -0.0779(5) 0.22285(9) -0.4411(5) 0.0432(8) Uani 1 1 d .
O7 O -0.2456(5) 0.13644(9) -0.4128(5) 0.0464(8) Uani 1 1 d .
O8 O 0.1139(5) 0.10497(9) -0.2931(5) 0.0462(8) 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_3
N1 C1 C2 109.4(3) .
N1 C1 C3 122.1(3) .
C2 C1 C3 128.5(3) .
N2 C2 N4 123.6(3) .
N2 C2 C1 109.3(3) .
N4 C2 C1 127.1(3) .
N3 C3 O2 129.3(3) .
N3 C3 C1 116.2(3) .
O2 C3 C1 114.5(3) .
N4 C5 C6 112.2(3) .
N4 C5 H5A 109.2 .
C6 C5 H5A 109.2 .
N4 C5 H5B 109.2 .
C6 C5 H5B 109.2 .
H5A C5 H5B 107.9 .
N7 C6 C5 111.4(3) .
N7 C6 N5 107.1(3) .
C5 C6 N5 113.1(3) .
N7 C6 N6 107.2(3) .
C5 C6 N6 112.3(3) .
N5 C6 N6 105.4(2) .
C1 N1 O1 105.4(3) .
C2 N2 O1 104.6(3) .
C3 N3 O2 115.5(3) 3_656
C2 N4 C5 121.3(3) .
C2 N4 H4 118(2) .
C5 N4 H4 120(2) .
O4 N5 O3 126.5(3) .
O4 N5 C6 117.7(3) .
O3 N5 C6 115.8(3) .
O6 N6 O5 127.5(3) .
O6 N6 C6 117.9(3) .
O5 N6 C6 114.6(3) .
O7 N7 O8 128.2(3) .
O7 N7 C6 115.3(3) .
O8 N7 C6 116.2(3) .
N1 O1 N2 111.3(2) .
C3 O2 N3 115.2(2) 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.307(4) .
C1 C2 1.423(4) .
C1 C3 1.456(5) .
C2 N2 1.301(4) .
C2 N4 1.358(4) .
C3 N3 1.271(4) .
C3 O2 1.351(4) .
C5 N4 1.431(4) .
C5 C6 1.515(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 N7 1.514(4) .
C6 N5 1.534(4) .
C6 N6 1.535(4) .
N1 O1 1.366(3) .
N2 O1 1.403(3) .
N3 O2 1.435(3) 3_656
N4 H4 0.84(3) .
N5 O4 1.209(3) .
N5 O3 1.212(3) .
N6 O6 1.211(4) .
N6 O5 1.219(3) .
N7 O7 1.209(3) .
N7 O8 1.214(4) .
O2 N3 1.435(3) 3_656
