#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:56:25 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230319 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/70/7057048.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_7057048
loop_
_publ_author_name
'Tarai, Arup'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Different self-assemblies and absorption--emission properties of the
 picrate salts of aromatic amine or heterocycle linked oximes
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4757
_journal_paper_doi               10.1039/C7NJ04349J
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C6 H2 N3 O7, C6 H7 N2 O'
_chemical_formula_sum            'C12 H9 N5 O8'
_chemical_formula_weight         351.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-22 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                80.380(12)
_cell_angle_beta                 82.576(10)
_cell_angle_gamma                86.434(12)
_cell_formula_units_Z            2
_cell_length_a                   3.8305(4)
_cell_length_b                   13.112(2)
_cell_length_c                   14.5122(18)
_cell_measurement_reflns_used    1233
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      3.47
_cell_volume                     711.99(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4167
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         3.043
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       Block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2443
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0882
_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)+(0.0010P)²+2.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1720
_reflns_number_total             2443
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj04349j2.cif
_cod_data_source_block           py-pa
_cod_depositor_comments
'Adding full bibliography for 7057046--7057050.cif.'
_cod_original_cell_volume        711.98(17)
_cod_database_code               7057048
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
O8 O 0.7459(11) 0.5815(3) 0.7569(3) 0.0607(12) Uani 1 1 d . .
O4 O 0.6881(11) 1.0426(3) 0.5647(3) 0.0652(12) Uani 1 1 d . .
O3 O 1.1681(13) 0.5920(3) 0.5913(3) 0.0768(15) Uani 1 1 d . .
N4 N 0.5167(11) 1.0011(3) 0.6362(3) 0.0399(10) Uani 1 1 d . .
O1 O 0.2120(11) 1.0226(3) 0.0886(3) 0.0605(11) Uani 1 1 d . .
H1 H 0.2705 1.0592 0.0381 0.091 Uiso 1 1 calc R U
O2 O 0.9586(13) 0.6999(3) 0.4826(3) 0.0766(15) Uani 1 1 d . .
O5 O 0.3022(12) 1.0501(3) 0.6844(3) 0.0652(12) Uani 1 1 d . .
N3 N 0.9888(12) 0.6679(3) 0.5660(3) 0.0463(11) Uani 1 1 d . .
N2 N 0.7948(13) 0.5763(3) 0.2400(3) 0.0466(11) Uani 1 1 d D .
O6 O 0.1938(16) 0.7599(4) 0.9302(3) 0.112(2) Uani 1 1 d . .
N1 N 0.3968(11) 0.9276(3) 0.0920(3) 0.0439(11) Uani 1 1 d . .
O7 O 0.386(2) 0.6159(4) 0.9145(4) 0.155(4) Uani 1 1 d . .
N5 N 0.3488(13) 0.7042(4) 0.8828(3) 0.0505(12) Uani 1 1 d . .
C2 C 0.4902(12) 0.7662(4) 0.1929(3) 0.0348(11) Uani 1 1 d . .
C9 C 0.5664(12) 0.8914(3) 0.6674(3) 0.0334(10) Uani 1 1 d . .
C12 C 0.6886(13) 0.6746(4) 0.7292(3) 0.0376(11) Uani 1 1 d . .
C7 C 0.8075(12) 0.7271(3) 0.6350(3) 0.0348(11) Uani 1 1 d . .
C1 C 0.3253(13) 0.8713(4) 0.1719(3) 0.0401(12) Uani 1 1 d . .
H1A H 0.1672 0.8966 0.2178 0.048 Uiso 1 1 calc R U
C10 C 0.4340(12) 0.8478(4) 0.7572(3) 0.0381(11) Uani 1 1 d . .
H10 H 0.3069 0.8885 0.7977 0.046 Uiso 1 1 calc R U
C8 C 0.7485(12) 0.8318(4) 0.6048(3) 0.0363(11) Uani 1 1 d . .
H8 H 0.8294 0.8618 0.5436 0.044 Uiso 1 1 calc R U
C3 C 0.6646(13) 0.7144(4) 0.1243(4) 0.0419(12) Uani 1 1 d . .
H3 H 0.6784 0.7443 0.0612 0.050 Uiso 1 1 calc R U
C4 C 0.8163(14) 0.6193(4) 0.1500(4) 0.0490(13) Uani 1 1 d . .
H4 H 0.9362 0.5840 0.1042 0.059 Uiso 1 1 calc R U
C11 C 0.4920(13) 0.7435(4) 0.7864(3) 0.0365(11) Uani 1 1 d . .
C5 C 0.6285(16) 0.6241(4) 0.3081(4) 0.0499(14) Uani 1 1 d . .
H5 H 0.6199 0.5924 0.3706 0.060 Uiso 1 1 calc R U
C6 C 0.4708(14) 0.7196(4) 0.2862(4) 0.0462(13) Uani 1 1 d . .
H6 H 0.3515 0.7531 0.3334 0.055 Uiso 1 1 calc R U
H2 H 0.94(2) 0.523(5) 0.247(7) 0.18(5) Uiso 1 1 d 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
O4 N4 O5 122.0(4)
O4 N4 C9 119.9(4)
O5 N4 C9 118.0(4)
O3 N3 O2 122.8(4)
O3 N3 C7 119.8(4)
O2 N3 C7 117.4(4)
C4 N2 C5 121.9(5)
C1 N1 O1 110.7(4)
O6 N5 O7 118.8(5)
O6 N5 C11 120.3(5)
O7 N5 C11 120.9(5)
C3 C2 C6 119.3(5)
C3 C2 C1 123.0(4)
C6 C2 C1 117.7(4)
C10 C9 C8 121.5(4)
C10 C9 N4 120.2(4)
C8 C9 N4 118.3(4)
O8 C12 C11 123.8(4)
O8 C12 C7 124.0(5)
C11 C12 C7 112.2(4)
C8 C7 N3 116.6(4)
C8 C7 C12 123.9(4)
N3 C7 C12 119.5(4)
N1 C1 C2 121.0(4)
C11 C10 C9 119.2(4)
C7 C8 C9 118.8(4)
C4 C3 C2 119.1(5)
N2 C4 C3 120.5(5)
C10 C11 C12 124.4(4)
C10 C11 N5 115.7(4)
C12 C11 N5 119.9(4)
N2 C5 C6 120.0(5)
C5 C6 C2 119.2(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O8 C12 1.235(6)
O4 N4 1.218(5)
O3 N3 1.206(6)
N4 O5 1.230(5)
N4 C9 1.443(6)
O1 N1 1.391(5)
O2 N3 1.230(5)
N3 C7 1.450(6)
N2 C4 1.328(7)
N2 C5 1.330(7)
O6 N5 1.170(6)
N1 C1 1.274(6)
O7 N5 1.178(6)
N5 C11 1.456(6)
C2 C3 1.376(6)
C2 C6 1.384(7)
C2 C1 1.481(6)
C9 C10 1.378(6)
C9 C8 1.389(6)
C12 C11 1.441(7)
C12 C7 1.454(6)
C7 C8 1.383(6)
C10 C11 1.376(7)
C3 C4 1.357(7)
C5 C6 1.362(7)
