#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:47:40 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224867 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/88/7058833.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_7058833
loop_
_publ_author_name
'Akhtaruzzaman, Akhtaruzzaman'
'Das, Pubali'
'Khan, Samim'
'Maity, Suvendu'
'Naaz, Sanobar'
'Islam, Sakhiul'
'Ghosh, Prasanta'
'Ray, Partha Pratim'
'Mir, Mohammad Hedayetullah'
_publ_section_title
;
 Two zinc(ii)-based coordination polymers with flexible dicarboxylate and
 pyridine mixed ligands: effect of π⋯π interactions on electrical
 activity
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16071
_journal_paper_doi               10.1039/C9NJ03986D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C19 H19 N O4 Zn'
_chemical_formula_sum            'C19 H19 N O4 Zn'
_chemical_formula_weight         390.74
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-04-29 deposited with the CCDC.    2019-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                83.8490(10)
_cell_angle_beta                 84.6820(10)
_cell_angle_gamma                81.1340(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5614(3)
_cell_length_b                   9.3895(3)
_cell_length_c                   11.0353(3)
_cell_measurement_reflns_used    8412
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.75
_cell_volume                     868.83(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13037
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.262
_diffrn_reflns_theta_min         2.415
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   0.982
_exptl_transmission_factor_min   0.756
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0361
_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)+(0.1000P)²+0.0260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2999
_reflns_number_total             3506
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj03986d2.cif
_cod_data_source_block           1136Ex_0m_a
_cod_depositor_comments
'Adding full bibliography for 7058832--7058833.cif.'
_cod_database_code               7058833
_shelx_shelxl_version_number     2016/6
_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
Zn1 Zn 0.02586(3) 0.40305(3) 0.90385(3) 0.03127(15) Uani 1 1 d . .
O1 O 0.2085(2) 0.5161(2) 0.8578(2) 0.0476(5) Uani 1 1 d . .
O3 O 0.8808(3) 0.5565(2) 0.8040(2) 0.0521(6) Uani 1 1 d . .
O2 O 0.1727(3) 0.6607(3) 1.0070(2) 0.0551(6) Uani 1 1 d . .
O4 O 0.8541(3) 0.7015(3) 0.9509(2) 0.0566(6) Uani 1 1 d . .
N1 N 0.0862(3) 0.2385(3) 0.7942(2) 0.0365(5) Uani 1 1 d . .
C13 C 0.3762(3) 0.6972(3) 0.8495(3) 0.0337(6) Uani 1 1 d . .
H13 H 0.325080 0.777654 0.796075 0.040 Uiso 1 1 calc R U
C12 C 0.2429(3) 0.6174(3) 0.9099(2) 0.0340(6) Uani 1 1 d . .
C19 C 0.8188(3) 0.6680(3) 0.8524(3) 0.0356(6) Uani 1 1 d . .
C15 C 0.6111(3) 0.7006(4) 0.6970(3) 0.0431(7) Uani 1 1 d . .
H15A H 0.554162 0.773802 0.641956 0.052 Uiso 1 1 calc R U
H15B H 0.689295 0.640403 0.648030 0.052 Uiso 1 1 calc R U
C16 C 0.6954(3) 0.7743(3) 0.7833(3) 0.0391(7) Uani 1 1 d . .
H16 H 0.753155 0.844277 0.732524 0.047 Uiso 1 1 calc R U
C14 C 0.4955(3) 0.6078(3) 0.7664(3) 0.0369(6) Uani 1 1 d . .
H14A H 0.553507 0.528376 0.815049 0.044 Uiso 1 1 calc R U
H14B H 0.439844 0.567211 0.708788 0.044 Uiso 1 1 calc R U
C18 C 0.4600(4) 0.7664(3) 0.9390(3) 0.0436(7) Uani 1 1 d . .
H18A H 0.516749 0.691421 0.992628 0.052 Uiso 1 1 calc R U
H18B H 0.382145 0.825617 0.989036 0.052 Uiso 1 1 calc R U
C3 C 0.1595(3) 0.0111(3) 0.6426(2) 0.0332(6) Uani 1 1 d . .
C6 C 0.1943(3) -0.1046(3) 0.5592(3) 0.0357(6) Uani 1 1 d . .
C17 C 0.5764(4) 0.8602(3) 0.8696(3) 0.0505(8) Uani 1 1 d . .
H17A H 0.517758 0.941075 0.822799 0.061 Uiso 1 1 calc R U
H17B H 0.632935 0.899075 0.927682 0.061 Uiso 1 1 calc R U
C4 C 0.0613(4) 0.0020(3) 0.7474(3) 0.0475(8) Uani 1 1 d . .
H4 H 0.017018 -0.082181 0.770508 0.057 Uiso 1 1 calc R U
C5 C 0.0272(4) 0.1156(3) 0.8191(3) 0.0497(8) Uani 1 1 d . .
H5 H -0.041145 0.105434 0.889037 0.060 Uiso 1 1 calc R U
C7 C 0.2957(5) -0.0923(4) 0.4545(3) 0.0533(8) Uani 1 1 d . .
H7 H 0.347851 -0.011660 0.438490 0.064 Uiso 1 1 calc R U
C1 C 0.1878(5) 0.2459(4) 0.6963(3) 0.0681(11) Uani 1 1 d . .
H1 H 0.236012 0.328765 0.678899 0.082 Uiso 1 1 calc R U
C2 C 0.2260(5) 0.1384(4) 0.6194(3) 0.0716(13) Uani 1 1 d . .
H2 H 0.296713 0.150571 0.551153 0.086 Uiso 1 1 calc R U
C8 C 0.3207(6) -0.1968(4) 0.3739(3) 0.0721(11) Uani 1 1 d . .
H8 H 0.388644 -0.185586 0.303864 0.086 Uiso 1 1 calc R U
C9 C 0.2465(5) -0.3172(4) 0.3957(4) 0.0705(11) Uani 1 1 d . .
H9 H 0.261519 -0.386848 0.340231 0.085 Uiso 1 1 calc R U
C11 C 0.1251(5) -0.2295(4) 0.5813(4) 0.0634(10) Uani 1 1 d . .
H11 H 0.060109 -0.243781 0.652537 0.076 Uiso 1 1 calc R U
C10 C 0.1508(5) -0.3328(4) 0.4997(5) 0.0800(13) Uani 1 1 d . .
H10 H 0.101593 -0.415218 0.516145 0.096 Uiso 1 1 calc R U
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 O2 160.37(10) . 2_567
O1 Zn1 N1 100.63(9) . .
O2 Zn1 N1 98.83(9) 2_567 .
O1 Zn1 O3 90.18(9) . 1_455
O2 Zn1 O3 87.45(10) 2_567 1_455
N1 Zn1 O3 104.45(9) . 1_455
O1 Zn1 O4 88.62(10) . 2_667
O2 Zn1 O4 87.03(11) 2_567 2_667
N1 Zn1 O4 95.34(10) . 2_667
O3 Zn1 O4 160.05(10) 1_455 2_667
O1 Zn1 Zn1 80.19(6) . 2_567
O2 Zn1 Zn1 80.24(7) 2_567 2_567
N1 Zn1 Zn1 168.39(7) . 2_567
O3 Zn1 Zn1 87.09(7) 1_455 2_567
O4 Zn1 Zn1 73.08(7) 2_667 2_567
C12 O1 Zn1 127.60(19) . .
C19 O3 Zn1 118.3(2) . 1_655
C12 O2 Zn1 127.1(2) . 2_567
C19 O4 Zn1 136.0(2) . 2_667
C5 N1 C1 116.0(3) . .
C5 N1 Zn1 121.1(2) . .
C1 N1 Zn1 122.9(2) . .
C14 C13 C12 114.0(2) . .
C14 C13 C18 110.9(2) . .
C12 C13 C18 113.8(2) . .
C14 C13 H13 105.7 . .
C12 C13 H13 105.7 . .
C18 C13 H13 105.7 . .
O1 C12 O2 124.6(3) . .
O1 C12 C13 117.8(2) . .
O2 C12 C13 117.6(3) . .
O4 C19 O3 124.4(3) . .
O4 C19 C16 117.4(3) . .
O3 C19 C16 118.2(3) . .
C14 C15 C16 111.7(2) . .
C14 C15 H15A 109.3 . .
C16 C15 H15A 109.3 . .
C14 C15 H15B 109.3 . .
C16 C15 H15B 109.3 . .
H15A C15 H15B 107.9 . .
C17 C16 C15 111.1(2) . .
C17 C16 C19 112.2(3) . .
C15 C16 C19 112.6(2) . .
C17 C16 H16 106.9 . .
C15 C16 H16 106.9 . .
C19 C16 H16 106.9 . .
C15 C14 C13 110.7(2) . .
C15 C14 H14A 109.5 . .
C13 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
C13 C18 C17 110.3(3) . .
C13 C18 H18A 109.6 . .
C17 C18 H18A 109.6 . .
C13 C18 H18B 109.6 . .
C17 C18 H18B 109.6 . .
H18A C18 H18B 108.1 . .
C4 C3 C2 115.2(3) . .
C4 C3 C6 123.2(3) . .
C2 C3 C6 121.6(3) . .
C11 C6 C7 116.9(3) . .
C11 C6 C3 121.4(3) . .
C7 C6 C3 121.6(3) . .
C16 C17 C18 111.8(2) . .
C16 C17 H17A 109.3 . .
C18 C17 H17A 109.3 . .
C16 C17 H17B 109.3 . .
C18 C17 H17B 109.3 . .
H17A C17 H17B 107.9 . .
C3 C4 C5 120.9(3) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
N1 C5 C4 123.7(3) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
C8 C7 C6 121.3(3) . .
C8 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
N1 C1 C2 123.7(3) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C1 C2 C3 120.4(3) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C9 C8 C7 120.6(4) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C10 C9 C8 118.7(3) . .
C10 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
C10 C11 C6 121.1(4) . .
C10 C11 H11 119.5 . .
C6 C11 H11 119.5 . .
C9 C10 C11 121.3(4) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.0199(19) .
Zn1 O2 2.023(2) 2_567
Zn1 N1 2.039(2) .
Zn1 O3 2.048(2) 1_455
Zn1 O4 2.061(2) 2_667
Zn1 Zn1 2.9017(6) 2_567
O1 C12 1.248(3) .
O3 C19 1.249(4) .
O2 C12 1.254(3) .
O4 C19 1.239(4) .
N1 C5 1.321(4) .
N1 C1 1.326(4) .
C13 C14 1.522(4) .
C13 C12 1.525(4) .
C13 C18 1.525(4) .
C13 H13 0.9800 .
C19 C16 1.534(4) .
C15 C14 1.519(4) .
C15 C16 1.527(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.525(5) .
C16 H16 0.9800 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C18 C17 1.530(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C3 C4 1.368(4) .
C3 C2 1.391(4) .
C3 C6 1.477(4) .
C6 C11 1.383(4) .
C6 C7 1.385(4) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C4 C5 1.375(4) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C8 1.373(5) .
C7 H7 0.9300 .
C1 C2 1.370(5) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C8 C9 1.369(6) .
C8 H8 0.9300 .
C9 C10 1.355(6) .
C9 H9 0.9300 .
C11 C10 1.373(5) .
C11 H11 0.9300 .
C10 H10 0.9300 .
