#------------------------------------------------------------------------------
#$Date: 2019-11-24 01:23:49 +0100 (dom 24 de nov de 2019) $
#$Revision: 236249 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/65/7236522.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_7236522
loop_
_publ_author_name
'Wang, Tao'
'Zhu, Rong-Rong'
'Zhang, Xiao-Feng'
'Yan, Tong'
'Wang, Quan'
'Feng, Jing'
'Zhou, Jie'
'Du, Lin'
'Zhao, Qi-Hua'
_publ_section_title
;
 Assembly of a series of zinc coordination polymers based on
 5-functionalized isophthalic acids and dipyridyl
;
_journal_issue                   14
_journal_name_full               'RSC Advances'
_journal_page_first              7428
_journal_paper_doi               10.1039/C7RA12874F
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C21 H18 N2 O5 Zn, 2(H2 O)'
_chemical_formula_sum            'C21 H22 N2 O7 Zn'
_chemical_formula_weight         479.77
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-02-08 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.5690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9431(7)
_cell_length_b                   15.5159(14)
_cell_length_c                   17.2037(16)
_cell_measurement_reflns_used    4207
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.40
_cell_volume                     2090.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.999
_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  0.0266
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11500
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         1.779
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.221
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3683
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0424P)²+1.3119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2965
_reflns_number_total             3685
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra12874f2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7236522
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -1.80554(4) 0.85257(2) 0.18656(2) 0.03736(12) Uani 1 1 d . . . . .
O3 O -2.1403(3) 0.66705(13) -0.21768(11) 0.0500(5) Uani 1 1 d . . . . .
N1 N -2.0034(3) 0.78036(14) 0.21853(12) 0.0389(5) Uani 1 1 d . . . . .
N2 N -2.5957(3) 0.47294(14) 0.31027(12) 0.0379(5) Uani 1 1 d . . . . .
O2 O -1.9549(3) 0.82987(15) 0.03367(12) 0.0605(6) Uani 1 1 d . . . . .
C13 C -1.8653(3) 0.65208(16) -0.14286(14) 0.0338(6) Uani 1 1 d . . . . .
C12 C -1.9017(3) 0.71074(16) -0.08679(14) 0.0344(6) Uani 1 1 d . . . . .
H12 H -2.0087 0.7365 -0.0926 0.041 Uiso 1 1 calc R U . . .
O1 O -1.7133(3) 0.78868(15) 0.10627(11) 0.0560(6) Uani 1 1 d . . . . .
C4 C -2.2936(3) 0.73242(17) 0.20128(14) 0.0366(6) Uani 1 1 d . . . . .
H4 H -2.4050 0.7380 0.1746 0.044 Uiso 1 1 calc R U . . .
C6 C -2.3823(3) 0.60804(17) 0.28001(15) 0.0372(6) Uani 1 1 d . . . . .
C11 C -1.7788(3) 0.73083(17) -0.02232(14) 0.0367(6) Uani 1 1 d . . . . .
C18 C -1.9980(4) 0.62738(18) -0.21199(15) 0.0395(6) Uani 1 1 d . . . . .
O4 O -1.9665(3) 0.57237(15) -0.25895(13) 0.0625(6) Uani 1 1 d . . . . .
C17 C -1.8213(4) 0.78828(18) 0.04203(16) 0.0432(7) Uani 1 1 d . . . . .
C14 C -1.7041(3) 0.61619(18) -0.13519(16) 0.0414(6) Uani 1 1 d . . . . .
H14 H -1.6793 0.5769 -0.1725 0.050 Uiso 1 1 calc R U . . .
C15 C -1.5794(3) 0.63840(19) -0.07228(18) 0.0480(7) Uani 1 1 d D . . . .
C10 C -2.5202(4) 0.58196(19) 0.22435(17) 0.0474(7) Uani 1 1 d . . . . .
H10 H -2.5437 0.6097 0.1759 0.057 Uiso 1 1 calc R U . . .
C16 C -1.6157(3) 0.69521(19) -0.01554(16) 0.0450(7) Uani 1 1 d . . . . .
H16 H -1.5320 0.7096 0.0269 0.054 Uiso 1 1 calc R U . . .
C8 C -2.4709(4) 0.50215(18) 0.36592(16) 0.0444(7) Uani 1 1 d . . . . .
H8 H -2.4564 0.4767 0.4155 0.053 Uiso 1 1 calc R U . . .
C9 C -2.6216(4) 0.5152(2) 0.24109(17) 0.0485(7) Uani 1 1 d . . . . .
H9 H -2.7124 0.4983 0.2028 0.058 Uiso 1 1 calc R U . . .
C1 C -1.9666(4) 0.72211(19) 0.27686(17) 0.0469(7) Uani 1 1 d . . . . .
H1 H -1.8549 0.7188 0.3035 0.056 Uiso 1 1 calc R U . . .
C7 C -2.3629(4) 0.56808(18) 0.35327(16) 0.0452(7) Uani 1 1 d . . . . .
H7 H -2.2772 0.5859 0.3936 0.054 Uiso 1 1 calc R U . . .
C2 C -2.0856(4) 0.66746(18) 0.29882(17) 0.0479(7) Uani 1 1 d . . . . .
H2 H -2.0537 0.6281 0.3394 0.058 Uiso 1 1 calc R U . . .
C3 C -2.2545(3) 0.67071(16) 0.26047(15) 0.0370(6) Uani 1 1 d . . . . .
C5 C -2.1672(3) 0.78497(17) 0.18243(15) 0.0396(6) Uani 1 1 d . . . . .
H5 H -2.1961 0.8257 0.1428 0.047 Uiso 1 1 calc R U . . .
C20 C -1.1507(7) 0.5609(4) 0.0097(4) 0.0474(14) Uani 0.5 1 d D U P A 2
H20A H -1.1023 0.5748 -0.0369 0.057 Uiso 0.5 1 calc R U P A 2
H20B H -1.1829 0.5005 0.0069 0.057 Uiso 0.5 1 calc R U P A 2
C19 C -1.3069(8) 0.6156(5) 0.0117(4) 0.0478(16) Uani 0.5 1 d D U P A 2
H19A H -1.3558 0.6031 0.0585 0.057 Uiso 0.5 1 calc R U P A 2
H19B H -1.2778 0.6764 0.0119 0.057 Uiso 0.5 1 calc R U P A 2
C20' C -1.2476(12) 0.5705(5) 0.0410(4) 0.071(2) Uani 0.5 1 d D U P B 1
H20C H -1.2535 0.5104 0.0253 0.085 Uiso 0.5 1 calc R U P B 1
H20D H -1.3382 0.5813 0.0712 0.085 Uiso 0.5 1 calc R U P B 1
C19' C -1.2729(9) 0.6265(5) -0.0310(5) 0.0587(19) Uani 0.5 1 d D U P B 1
H19C H -1.2809 0.6862 -0.0153 0.070 Uiso 0.5 1 calc R U P B 1
H19D H -1.1746 0.6211 -0.0574 0.070 Uiso 0.5 1 calc R U P B 1
C21 C -1.0170(13) 0.5764(12) 0.0834(8) 0.063(3) Uani 0.5 1 d D U P A 2
H21A H -0.9197 0.5402 0.0817 0.094 Uiso 0.5 1 calc R U P A 2
H21B H -1.0653 0.5630 0.1296 0.094 Uiso 0.5 1 calc R U P A 2
H21C H -0.9822 0.6357 0.0852 0.094 Uiso 0.5 1 calc R U P A 2
C21' C -1.0733(12) 0.5885(12) 0.0930(8) 0.065(3) Uani 0.5 1 d D U P B 1
H21D H -0.9833 0.5694 0.0662 0.097 Uiso 0.5 1 calc R U P B 1
H21E H -1.0666 0.5581 0.1420 0.097 Uiso 0.5 1 calc R U P B 1
H21F H -1.0615 0.6492 0.1031 0.097 Uiso 0.5 1 calc R U P B 1
O5' O -1.4234(9) 0.6037(8) -0.0845(5) 0.059(3) Uani 0.5 1 d D U P B 1
O5 O -1.4256(10) 0.5942(9) -0.0582(5) 0.057(3) Uani 0.5 1 d D U P A 2
O1W O -2.0414(6) 0.5272(3) -0.4156(2) 0.1304(14) Uani 1 1 d G . . . .
H1WA H -1.9891 0.5662 -0.4368 0.196 Uiso 1 1 d G U . . .
H1WB H -2.0500 0.5421 -0.3689 0.196 Uiso 1 1 d G U . . .
O2W O -2.3068(5) 0.8750(3) -0.0200(3) 0.1518(17) Uani 1 1 d . . . . .
H2WA H -2.3522 0.9122 -0.0533 0.182 Uiso 1 1 d R U . . .
H2WB H -2.2240 0.8691 -0.0142 0.228 Uiso 1 1 d 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 O3 103.93(9) . 4_676
O1 Zn1 N2 133.05(9) . 2_055
O3 Zn1 N2 109.24(9) 4_676 2_055
O1 Zn1 N1 107.76(9) . .
O3 Zn1 N1 97.15(9) 4_676 .
N2 Zn1 N1 100.15(9) 2_055 .
C18 O3 Zn1 116.88(18) . 4_575
C1 N1 C5 116.9(2) . .
C1 N1 Zn1 118.64(18) . .
C5 N1 Zn1 124.37(18) . .
C8 N2 C9 117.0(2) . .
C8 N2 Zn1 122.43(18) . 2_045
C9 N2 Zn1 117.99(18) . 2_045
C14 C13 C12 119.5(2) . .
C14 C13 C18 119.3(2) . .
C12 C13 C18 121.1(2) . .
C11 C12 C13 120.2(2) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C17 O1 Zn1 109.78(19) . .
C5 C4 C3 119.8(2) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C10 C6 C7 116.8(3) . .
C10 C6 C3 121.7(2) . .
C7 C6 C3 121.4(2) . .
C12 C11 C16 119.9(2) . .
C12 C11 C17 120.6(2) . .
C16 C11 C17 119.5(2) . .
O4 C18 O3 124.0(3) . .
O4 C18 C13 120.3(3) . .
O3 C18 C13 115.7(2) . .
O2 C17 O1 122.6(3) . .
O2 C17 C11 121.3(2) . .
O1 C17 C11 116.0(3) . .
C13 C14 C15 120.4(3) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C16 C15 C14 120.4(3) . .
C16 C15 O5 118.2(4) . .
C14 C15 O5 120.6(5) . .
C16 C15 O5' 130.3(5) . .
C14 C15 O5' 108.9(4) . .
C9 C10 C6 119.9(3) . .
C9 C10 H10 120.1 . .
C6 C10 H10 120.1 . .
C15 C16 C11 119.6(2) . .
C15 C16 H16 120.2 . .
C11 C16 H16 120.2 . .
N2 C8 C7 123.1(3) . .
N2 C8 H8 118.4 . .
C7 C8 H8 118.4 . .
N2 C9 C10 123.0(3) . .
N2 C9 H9 118.5 . .
C10 C9 H9 118.5 . .
N1 C1 C2 123.2(2) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C8 C7 C6 119.8(2) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C1 C2 C3 120.1(3) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C2 C3 C4 116.8(2) . .
C2 C3 C6 120.6(2) . .
C4 C3 C6 122.5(2) . .
N1 C5 C4 123.2(2) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C19 C20 C21 110.6(6) . .
C19 C20 H20A 109.5 . .
C21 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C21 C20 H20B 109.5 . .
H20A C20 H20B 108.1 . .
O5 C19 C20 106.2(6) . .
O5 C19 H19A 110.5 . .
C20 C19 H19A 110.5 . .
O5 C19 H19B 110.5 . .
C20 C19 H19B 110.5 . .
H19A C19 H19B 108.7 . .
C19' C20' C21' 111.0(9) . .
C19' C20' H20C 109.4 . .
C21' C20' H20C 109.4 . .
C19' C20' H20D 109.4 . .
C21' C20' H20D 109.4 . .
H20C C20' H20D 108.0 . .
O5' C19' C20' 111.9(7) . .
O5' C19' H19C 109.2 . .
C20' C19' H19C 109.2 . .
O5' C19' H19D 109.2 . .
C20' C19' H19D 109.2 . .
H19C C19' H19D 107.9 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20' C21' H21D 109.5 . .
C20' C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
C20' C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
C15 O5' C19' 118.4(8) . .
C15 O5 C19 117.9(8) . .
H1WA O1W H1WB 109.5 . .
H2WA O2W H2WB 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.940(2) .
Zn1 O3 1.9519(18) 4_676
Zn1 N2 2.030(2) 2_055
Zn1 N1 2.077(2) .
O3 C18 1.277(3) .
O3 Zn1 1.9518(18) 4_575
N1 C1 1.346(3) .
N1 C5 1.347(3) .
N2 C8 1.337(3) .
N2 C9 1.344(3) .
N2 Zn1 2.030(2) 2_045
O2 C17 1.230(3) .
C13 C14 1.383(4) .
C13 C12 1.391(4) .
C13 C18 1.501(4) .
C12 C11 1.386(3) .
C12 H12 0.9300 .
O1 C17 1.282(3) .
C4 C5 1.373(4) .
C4 C3 1.395(4) .
C4 H4 0.9300 .
C6 C10 1.390(4) .
C6 C7 1.390(4) .
C6 C3 1.484(4) .
C11 C16 1.395(4) .
C11 C17 1.503(4) .
C18 O4 1.229(3) .
C14 C15 1.384(4) .
C14 H14 0.9300 .
C15 C16 1.381(4) .
C15 O5 1.386(8) .
C15 O5' 1.398(8) .
C10 C9 1.372(4) .
C10 H10 0.9300 .
C16 H16 0.9300 .
C8 C7 1.375(4) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C1 C2 1.369(4) .
C1 H1 0.9300 .
C7 H7 0.9300 .
C2 C3 1.395(4) .
C2 H2 0.9300 .
C5 H5 0.9300 .
C20 C19 1.509(7) .
C20 C21 1.532(9) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C19 O5 1.438(8) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20' C19' 1.499(7) .
C20' C21' 1.543(8) .
C20' H20C 0.9700 .
C20' H20D 0.9700 .
C19' O5' 1.427(8) .
C19' H19C 0.9700 .
C19' H19D 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C21' H21D 0.9600 .
C21' H21E 0.9600 .
C21' H21F 0.9600 .
O1W H1WA 0.8498 .
O1W H1WB 0.8500 .
O2W H2WA 0.8500 .
O2W H2WB 0.6551 .
