#------------------------------------------------------------------------------
#$Date: 2017-10-14 05:33:42 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/93/7229325.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_7229325
loop_
_publ_author_name
'Gao, Lingling'
'Zhao, Qian-Nan'
'Li, Miao-Miao'
'Liming, Fan'
'Niu, Xiao-Yan'
'wang, xiaoqing'
'Hu, Tuoping'
_publ_section_title
;
 Magnetic Properties and Luminescence Sensing of Five Coordination
 Polymers Based on a Rigid Terphenyl-tetracarboxylic Acid
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01510K
_journal_year                    2017
_chemical_formula_moiety         'C25 H19 N4 O4 Zn'
_chemical_formula_sum            'C25 H19 N4 O4 Zn'
_chemical_formula_weight         504.81
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-03-28 deposited with the CCDC.
2017-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.060(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3387(4)
_cell_length_b                   13.9241(8)
_cell_length_c                   22.3669(12)
_cell_measurement_reflns_used    2256
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.266
_cell_measurement_theta_min      2.926
_cell_volume                     2272.8(2)
_computing_cell_refinement       'SAINT V8.30C (?, 2016)'
_computing_data_reduction        'SAINT V8.30C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15544
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0452
_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)+(0.0340P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                3242
_reflns_number_total             5213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01510k2.cif
_cod_data_source_block           p
_cod_database_code               7229325
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C22(H22a,H22b)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C5(H5), C19(H19), C3(H3), C20(H20), C8(H8), C24(H24), C13(H13),
 C23(H23), C18(H18), C10(H10), C25(H25), C7(H7), C12(H12), C17(H17)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_calc_flag
_atom_site_refinement_flags_posn
Zn1 Zn 0.27464(4) 0.64131(2) 0.239567(15) 0.02879(11) Uani 1 d .
O1 O 0.1267(3) 0.53915(15) 0.20249(9) 0.0446(6) Uani 1 d .
O3 O 0.1510(3) 0.73599(14) 0.28565(9) 0.0393(5) Uani 1 d .
N4 N 0.9417(3) 0.22679(17) 0.40383(11) 0.0338(6) Uani 1 d .
C14 C 0.7495(5) 0.5994(2) 0.35607(17) 0.0574(11) Uani 1 d .
H14 H 0.8615 0.6190 0.3756 0.069 Uiso 1 calc R
O4 O -0.4603(3) 0.25792(16) 0.29678(9) 0.0460(6) Uani 1 d .
N2 N 0.4825(3) 0.59907(17) 0.29934(11) 0.0318(6) Uani 1 d .
N1 N 0.3794(3) 0.69637(17) 0.16713(11) 0.0333(6) Uani 1 d .
O2 O 0.0872(3) 0.46629(18) 0.28846(10) 0.0586(7) Uani 1 d .
N3 N 0.6747(3) 0.50942(17) 0.35675(10) 0.0326(6) Uani 1 d .
C5 C -0.4698(4) 0.3756(2) 0.15240(13) 0.0357(8) Uani 1 d .
H5 H -0.5848 0.3556 0.1356 0.043 Uiso 1 calc R
C21 C 0.7677(4) 0.3178(2) 0.47430(14) 0.0368(8) Uani 1 d .
C19 C 0.7627(5) 0.3840(3) 0.57384(17) 0.0634(12) Uani 1 d .
H19 H 0.7671 0.3747 0.6151 0.076 Uiso 1 calc R
C3 C -0.2358(4) 0.37815(18) 0.23505(13) 0.0296(7) Uani 1 d .
H3 H -0.1907 0.3579 0.2734 0.036 Uiso 1 calc R
C9 C -0.4368(5) 0.4686(2) 0.05807(14) 0.0389(8) Uani 1 d .
C20 C 0.7714(5) 0.3065(3) 0.53589(15) 0.0556(10) Uani 1 d .
H20 H 0.7801 0.2449 0.5521 0.067 Uiso 1 calc R
C8 C -0.3215(5) 0.4711(2) 0.01292(15) 0.0480(9) Uani 1 d .
H8 H -0.2003 0.4516 0.0213 0.058 Uiso 1 calc R
C15 C 0.7595(4) 0.4229(2) 0.38328(12) 0.0341(7) Uani 1 d .
H15A H 0.8867 0.4220 0.3751 0.041 Uiso 1 calc R
H15B H 0.6998 0.3678 0.3631 0.041 Uiso 1 calc R
C24 C 1.1146(4) 0.2535(2) 0.42581(15) 0.0463(9) Uani 1 d .
H24 H 1.1504 0.2794 0.4636 0.056 Uiso 1 calc R
C13 C 0.6285(4) 0.6538(2) 0.32137(16) 0.0552(10) Uani 1 d .
H13 H 0.6425 0.7189 0.3137 0.066 Uiso 1 calc R
C6 C -0.3670(4) 0.4362(2) 0.11969(13) 0.0369(8) Uani 1 d .
C4 C -0.4046(4) 0.34429(19) 0.20970(12) 0.0280(7) Uani 1 d .
C23 C 0.9529(4) 0.1929(2) 0.34854(13) 0.0313(7) Uani 1 d .
H23 H 0.8530 0.1694 0.3238 0.038 Uiso 1 calc R
C16 C 0.7537(4) 0.4106(2) 0.45023(13) 0.0318(7) Uani 1 d .
C22 C 0.7770(4) 0.2302(2) 0.43544(15) 0.0433(9) Uani 1 d .
H22A H 0.7735 0.1734 0.4604 0.052 Uiso 1 calc R
H22B H 0.6699 0.2289 0.4061 0.052 Uiso 1 calc R
C18 C 0.7477(5) 0.4735(3) 0.55057(16) 0.0566(10) Uani 1 d .
H18 H 0.7402 0.5261 0.5758 0.068 Uiso 1 calc R
C10 C -0.6164(5) 0.4979(2) 0.04479(14) 0.0460(9) Uani 1 d .
H10 H -0.6960 0.4969 0.0745 0.055 Uiso 1 calc R
C25 C 1.2239(4) 0.2352(2) 0.38216(15) 0.0466(9) Uani 1 d .
H25 H 1.3493 0.2469 0.3849 0.056 Uiso 1 calc R
C7 C -0.1994(4) 0.4683(2) 0.14662(13) 0.0387(8) Uani 1 d .
H7 H -0.1293 0.5089 0.1253 0.046 Uiso 1 calc R
C12 C 0.5149(4) 0.5127(2) 0.32167(12) 0.0268(7) Uani 1 d .
H12 H 0.4370 0.4604 0.3141 0.032 Uiso 1 calc R
C11 C -0.5112(4) 0.2746(2) 0.24355(14) 0.0310(7) Uani 1 d .
C17 C 0.7435(4) 0.4870(2) 0.48888(15) 0.0450(9) Uani 1 d .
H17 H 0.7335 0.5489 0.4733 0.054 Uiso 1 calc R
C2 C -0.1334(4) 0.4412(2) 0.20458(13) 0.0291(7) Uani 1 d .
C1 C 0.0411(4) 0.4839(2) 0.23551(15) 0.0353(8) Uani 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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_site_symmetry_3
O1 Zn1 O3 117.00(9) . .
O1 Zn1 N2 115.15(9) . .
O1 Zn1 N1 100.39(9) . .
O3 Zn1 N2 102.05(9) . .
O3 Zn1 N1 113.88(9) . .
N2 Zn1 N1 108.61(10) . .
C1 O1 Zn1 119.1(2) . .
C11 O3 Zn1 114.04(18) 2_455 .
C24 N4 C22 127.0(3) . .
C23 N4 C24 106.6(3) . .
C23 N4 C22 126.4(3) . .
C13 C14 N3 106.3(3) . .
C13 N2 Zn1 126.1(2) . .
C12 N2 Zn1 127.99(19) . .
C12 N2 C13 105.7(2) . .
C23 N1 Zn1 130.3(2) 2_655 .
C23 N1 C25 104.6(3) 2_655 2_655
C25 N1 Zn1 124.5(2) 2_655 .
C14 N3 C15 127.5(3) . .
C12 N3 C14 106.8(2) . .
C12 N3 C15 125.2(2) . .
C4 C5 C6 121.5(3) . .
C20 C21 C16 118.7(3) . .
C20 C21 C22 119.1(3) . .
C16 C21 C22 122.2(3) . .
C18 C19 C20 119.5(4) . .
C2 C3 C4 121.5(3) . .
C8 C9 C6 120.4(3) . .
C10 C9 C8 118.6(3) . .
C10 C9 C6 121.0(3) . .
C19 C20 C21 121.8(4) . .
C9 C8 C10 121.3(3) . 3_465
N3 C15 C16 116.2(2) . .
C25 C24 N4 106.8(3) . .
C14 C13 N2 109.7(3) . .
C5 C6 C9 121.2(3) . .
C7 C6 C5 118.2(3) . .
C7 C6 C9 120.6(3) . .
C5 C4 C11 121.4(2) . .
C3 C4 C5 118.4(3) . .
C3 C4 C11 120.2(3) . .
N1 C23 N4 112.6(3) 2_645 .
C21 C16 C15 118.4(3) . .
C17 C16 C21 118.5(3) . .
C17 C16 C15 123.0(3) . .
N4 C22 C21 113.3(3) . .
C19 C18 C17 120.0(4) . .
C9 C10 C8 120.2(3) . 3_465
C24 C25 N1 109.4(3) . 2_645
C6 C7 C2 121.7(3) . .
N2 C12 N3 111.4(2) . .
O3 C11 C4 116.6(3) 2_445 .
O4 C11 O3 124.1(3) . 2_445
O4 C11 C4 119.3(2) . .
C16 C17 C18 121.5(3) . .
C3 C2 C7 118.6(3) . .
C3 C2 C1 120.2(3) . .
C7 C2 C1 121.1(3) . .
O1 C1 C2 114.6(3) . .
O2 C1 O1 125.4(3) . .
O2 C1 C2 120.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.924(2) .
Zn1 O3 1.955(2) .
Zn1 N2 2.007(2) .
Zn1 N1 2.017(2) .
O1 C1 1.277(3) .
O3 C11 1.276(3) 2_455
N4 C24 1.363(4) .
N4 C23 1.334(3) .
N4 C22 1.464(3) .
C14 N3 1.368(4) .
C14 C13 1.350(4) .
O4 C11 1.232(3) .
N2 C13 1.364(4) .
N2 C12 1.315(3) .
N1 C23 1.316(3) 2_655
N1 C25 1.381(4) 2_655
O2 C1 1.222(3) .
N3 C15 1.453(3) .
N3 C12 1.341(3) .
C5 C6 1.391(4) .
C5 C4 1.390(4) .
C21 C20 1.384(4) .
C21 C16 1.400(4) .
C21 C22 1.503(4) .
C19 C20 1.379(5) .
C19 C18 1.351(5) .
C3 C4 1.389(4) .
C3 C2 1.382(4) .
C9 C8 1.384(4) .
C9 C6 1.488(4) .
C9 C10 1.382(4) .
C8 C10 1.392(4) 3_465
C15 C16 1.512(4) .
C24 C25 1.352(4) .
C6 C7 1.385(4) .
C4 C11 1.500(4) .
C23 N1 1.316(3) 2_645
C16 C17 1.377(4) .
C18 C17 1.389(4) .
C10 C8 1.392(4) 3_465
C25 N1 1.381(4) 2_645
C7 C2 1.387(4) .
C11 O3 1.276(3) 2_445
C2 C1 1.511(4) .
