#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/29/4512953.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_4512953
loop_
_publ_author_name
'Chen, Min-Min'
'Zhou, Xuan'
'Li, Hong-Xi'
'Yang, Xiao-Xi'
'Lang, Jian-Ping'
_publ_section_title
;
 Luminescent Two-Dimensional Coordination Polymer for Selective and
 Recyclable Sensing of Nitroaromatic Compounds with High Sensitivity in
 Water
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2753
_journal_paper_doi               10.1021/acs.cgd.5b00095
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C23 H18 N4'
_chemical_formula_sum            'C23 H18 N4'
_chemical_formula_weight         350.41
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.294(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9468(7)
_cell_length_b                   8.8566(5)
_cell_length_c                   15.9979(7)
_cell_measurement_reflns_used    1844
_cell_measurement_temperature    223.00(10)
_cell_measurement_theta_max      23.2040
_cell_measurement_theta_min      3.4200
_cell_volume                     1833.93(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223.00(10)
_diffrn_detector_area_resol_mean 10.4692
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9317
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0545
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                1948
_reflns_number_total             3230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00095_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4512952--4512953.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4512953
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
N2 N 0.01435(15) 0.7196(2) 0.13405(13) 0.0384(5) Uani 1 1 d .
N1 N 0.69334(19) 1.4115(3) 0.03299(15) 0.0557(7) Uani 1 1 d .
N3 N -0.01770(15) 0.4841(2) 0.19519(12) 0.0384(5) Uani 1 1 d .
N4 N -0.08335(16) 0.9305(2) 0.16585(12) 0.0403(6) Uani 1 1 d .
C7 C 0.3792(2) 1.0774(3) 0.10846(16) 0.0430(7) Uani 1 1 d .
H7A H 0.4196 1.0804 0.1572 0.052 Uiso 1 1 calc R
C19 C -0.08230(19) 0.7834(3) 0.14645(14) 0.0343(6) Uani 1 1 d .
C22 C -0.2679(2) 0.9180(3) 0.17494(15) 0.0456(7) Uani 1 1 d .
H22A H -0.3297 0.9659 0.1871 0.055 Uiso 1 1 calc R
C11 C 0.10371(18) 0.8154(3) 0.12638(15) 0.0350(6) Uani 1 1 d .
C8 C 0.28292(18) 0.9889(3) 0.11258(14) 0.0358(6) Uani 1 1 d .
C9 C 0.21439(19) 0.9708(3) 0.04493(14) 0.0381(6) Uani 1 1 d .
H9A H 0.2286 1.0171 -0.0057 0.046 Uiso 1 1 calc R
C10 C 0.12555(19) 0.8853(3) 0.05168(15) 0.0381(6) Uani 1 1 d .
H10A H 0.0805 0.8750 0.0059 0.046 Uiso 1 1 calc R
C20 C -0.17302(19) 0.6993(3) 0.13698(14) 0.0372(6) Uani 1 1 d .
H20A H -0.1708 0.5988 0.1203 0.045 Uiso 1 1 calc R
C21 C -0.2652(2) 0.7677(3) 0.15276(15) 0.0423(7) Uani 1 1 d .
H21A H -0.3263 0.7127 0.1485 0.051 Uiso 1 1 calc R
C14 C 0.03251(19) 0.5614(3) 0.13773(14) 0.0337(6) Uani 1 1 d .
C12 C 0.1704(2) 0.8339(3) 0.19381(15) 0.0454(7) Uani 1 1 d .
H12A H 0.1560 0.7882 0.2445 0.054 Uiso 1 1 calc R
C4 C 0.5732(2) 1.2677(3) 0.11258(17) 0.0520(7) Uani 1 1 d .
H4B H 0.5555 1.2296 0.1645 0.062 Uiso 1 1 calc R
C3 C 0.5109(2) 1.2397(3) 0.04293(16) 0.0446(7) Uani 1 1 d .
C13 C 0.2582(2) 0.9197(3) 0.18655(16) 0.0465(7) Uani 1 1 d .
H13A H 0.3021 0.9315 0.2329 0.056 Uiso 1 1 calc R
C16 C 0.1177(2) 0.3426(3) 0.08896(16) 0.0468(7) Uani 1 1 d .
H16A H 0.1643 0.2958 0.0540 0.056 Uiso 1 1 calc R
C18 C -0.0018(2) 0.3344(3) 0.19702(16) 0.0439(7) Uani 1 1 d .
H18A H -0.0381 0.2780 0.2356 0.053 Uiso 1 1 calc R
C15 C 0.1017(2) 0.4956(3) 0.08404(15) 0.0428(7) Uani 1 1 d .
H15A H 0.1367 0.5538 0.0454 0.051 Uiso 1 1 calc R
C6 C 0.4145(2) 1.1515(3) 0.04530(17) 0.0560(8) Uani 1 1 d .
H6A H 0.3748 1.1486 -0.0038 0.067 Uiso 1 1 calc R
C23 C -0.1763(2) 0.9937(3) 0.17841(15) 0.0444(7) Uani 1 1 d .
H23A H -0.1781 1.0965 0.1903 0.053 Uiso 1 1 calc R
C5 C 0.6617(2) 1.3525(3) 0.10446(19) 0.0590(8) Uani 1 1 d .
H5A H 0.7022 1.3696 0.1523 0.071 Uiso 1 1 calc R
C17 C 0.0640(2) 0.2592(3) 0.14621(17) 0.0467(7) Uani 1 1 d .
H17A H 0.0723 0.1551 0.1501 0.056 Uiso 1 1 calc R
C2 C 0.5439(2) 1.3009(4) -0.03068(17) 0.0567(8) Uani 1 1 d .
H2A H 0.5054 1.2858 -0.0797 0.068 Uiso 1 1 calc R
C1 C 0.6328(2) 1.3834(3) -0.03241(18) 0.0575(8) Uani 1 1 d .
H1B H 0.6521 1.4229 -0.0836 0.069 Uiso 1 1 calc R
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C19 N2 C14 122.87(19)
C19 N2 C11 119.94(19)
C14 N2 C11 116.8(2)
C1 N1 C5 114.8(2)
C18 N3 C14 116.5(2)
C19 N4 C23 117.0(2)
C6 C7 C8 128.1(2)
N4 C19 N2 116.2(2)
N4 C19 C20 122.1(2)
N2 C19 C20 121.7(2)
C23 C22 C21 117.4(2)
C12 C11 C10 119.2(2)
C12 C11 N2 119.6(2)
C10 C11 N2 121.2(2)
C13 C8 C9 117.4(2)
C13 C8 C7 119.2(2)
C9 C8 C7 123.4(2)
C10 C9 C8 121.2(2)
C9 C10 C11 120.0(2)
C21 C20 C19 118.7(2)
C20 C21 C22 120.1(2)
N3 C14 C15 123.1(2)
N3 C14 N2 117.0(2)
C15 C14 N2 119.9(2)
C11 C12 C13 120.3(2)
C3 C4 C5 119.5(3)
C4 C3 C2 115.7(2)
C4 C3 C6 123.6(2)
C2 C3 C6 120.8(2)
C8 C13 C12 121.8(2)
C15 C16 C17 119.4(3)
N3 C18 C17 124.6(2)
C14 C15 C16 118.6(2)
C7 C6 C3 127.0(3)
N4 C23 C22 124.7(2)
N1 C5 C4 124.6(3)
C18 C17 C16 117.7(2)
C1 C2 C3 120.5(3)
N1 C1 C2 124.9(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N2 C19 1.391(3)
N2 C14 1.422(3)
N2 C11 1.442(3)
N1 C1 1.317(3)
N1 C5 1.330(4)
N3 C18 1.342(3)
N3 C14 1.328(3)
N4 C19 1.339(3)
N4 C23 1.346(3)
C7 C6 1.297(4)
C7 C8 1.476(3)
C19 C20 1.396(3)
C22 C23 1.362(4)
C22 C21 1.378(4)
C11 C12 1.376(3)
C11 C10 1.381(3)
C8 C13 1.376(3)
C8 C9 1.393(3)
C9 C10 1.383(3)
C20 C21 1.367(3)
C14 C15 1.384(3)
C12 C13 1.374(4)
C4 C3 1.383(3)
C4 C5 1.379(4)
C3 C2 1.373(4)
C3 C6 1.473(4)
C16 C15 1.372(3)
C16 C17 1.377(4)
C18 C17 1.365(4)
C2 C1 1.364(4)
