#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:09:24 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271180 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/38/7243865.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_7243865
loop_
_publ_author_name
'Chen, Yaxuan'
'Liu, Guocheng'
'Wang, Xiuli'
'Lu, Xue'
'Xu, Na'
'Chang, Zhihan'
'Zhang, Zhong'
'Li, Xiaohui'
_publ_section_title
;
 Various carboxylates induced eight Zn(ii)/Cd(ii) coordination polymers
 with fluorescence sensing activities for Fe(iii), Cr(vi) and
 oxytetracycline
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8077
_journal_page_last               8086
_journal_paper_doi               10.1039/D1CE01166A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C33 H26 N4 O6 Zn'
_chemical_formula_weight         639.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-16 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                98.940(5)
_cell_angle_beta                 96.928(5)
_cell_angle_gamma                115.762(5)
_cell_formula_units_Z            2
_cell_length_a                   9.033(5)
_cell_length_b                   9.906(5)
_cell_length_c                   19.233(5)
_cell_measurement_reflns_used    2034
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.315
_cell_measurement_theta_min      1.096
_cell_volume                     1496.5(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10935
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_min         1.096
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.910
_exptl_transmission_factor_min   0.880
_refine_diff_density_max         1.997
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0737
_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)+(0.1359P)²+0.5044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.2410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4639
_reflns_number_total             7402
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01166a2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243861--7243868.cif.
;
_cod_database_code               7243865
_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.
;
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.910
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.09602(6) 0.13421(6) 0.11847(3) 0.0324(2) Uani 1 1 d . . . . .
O1 O -0.1388(4) -0.0091(4) 0.0724(2) 0.0383(8) Uani 1 1 d . . . . .
N1 N 0.2180(5) 0.0026(5) 0.1323(2) 0.0366(10) Uani 1 1 d . . . . .
C1 C 0.1301(7) -0.1503(6) 0.1205(3) 0.0479(15) Uani 1 1 d . . . . .
H1A H 0.0237 -0.1998 0.0906 0.057 Uiso 1 1 calc R U . . .
N2 N 0.5885(5) -0.1765(5) 0.2698(2) 0.0385(10) Uani 1 1 d . . . . .
H2B H 0.6652 -0.1621 0.2451 0.046 Uiso 1 1 calc R U . . .
O2 O -0.1741(5) -0.1047(5) 0.1691(2) 0.0539(11) Uani 1 1 d . . . . .
C2 C 0.1925(7) -0.2377(6) 0.1514(3) 0.0465(14) Uani 1 1 d . . . . .
H2A H 0.1263 -0.3437 0.1434 0.056 Uiso 1 1 calc R U . . .
O3 O -0.6173(5) -0.6387(4) 0.1310(2) 0.0519(10) Uani 1 1 d . . . . .
N3 N 1.6845(5) 0.3469(5) 0.5424(2) 0.0446(11) Uani 1 1 d . . . . .
H3A H 1.6115 0.2889 0.5636 0.053 Uiso 1 1 calc R U . . .
C3 C 0.3538(6) -0.1673(5) 0.1942(3) 0.0313(10) Uani 1 1 d . . . . .
O4 O -0.8581(4) -0.7151(4) 0.0566(2) 0.0480(10) Uani 1 1 d . . . . .
N4 N 1.8905(5) 0.7467(5) 0.7795(2) 0.0344(9) Uani 1 1 d . . . . .
C4 C 0.4472(6) -0.0112(6) 0.2003(3) 0.0357(11) Uani 1 1 d . . . . .
H4A H 0.5587 0.0401 0.2252 0.043 Uiso 1 1 calc R U . . .
O5 O 0.5279(5) -0.1412(5) 0.3798(2) 0.0519(10) Uani 1 1 d . . . . .
C5 C 0.3759(6) 0.0683(6) 0.1696(3) 0.0370(11) Uani 1 1 d . . . . .
H5A H 0.4412 0.1738 0.1752 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4130(6) -0.2598(6) 0.2334(3) 0.0373(11) Uani 1 1 d . . . . .
H6A H 0.3450 -0.2934 0.2687 0.045 Uiso 1 1 calc R U . . .
H6B H 0.3956 -0.3512 0.1993 0.045 Uiso 1 1 calc R U . . .
O6 O 1.7326(5) 0.4131(6) 0.4375(2) 0.0702(14) Uani 1 1 d . . . . .
C7 C 0.6333(6) -0.1205(6) 0.3426(3) 0.0365(11) Uani 1 1 d . . . . .
C8 C 0.8166(6) -0.0254(6) 0.3747(3) 0.0351(11) Uani 1 1 d . . . . .
C9 C 0.9391(6) -0.0372(6) 0.3430(3) 0.0370(11) Uani 1 1 d . . . . .
H9A H 0.9088 -0.1063 0.2989 0.044 Uiso 1 1 calc R U . . .
C10 C 1.1106(6) 0.0533(6) 0.3759(3) 0.0351(11) Uani 1 1 d . . . . .
C11 C 1.2405(7) 0.0428(7) 0.3434(3) 0.0452(13) Uani 1 1 d . . . . .
H11A H 1.2118 -0.0278 0.2999 0.054 Uiso 1 1 calc R U . . .
C12 C 1.4058(7) 0.1344(7) 0.3751(3) 0.0452(13) Uani 1 1 d . . . . .
H12A H 1.4887 0.1269 0.3528 0.054 Uiso 1 1 calc R U . . .
C13 C 1.4515(6) 0.2407(6) 0.4418(3) 0.0366(11) Uani 1 1 d . . . . .
C14 C 1.3303(7) 0.2525(6) 0.4750(3) 0.0394(12) Uani 1 1 d . . . . .
H14A H 1.3618 0.3212 0.5194 0.047 Uiso 1 1 calc R U . . .
C15 C 1.1576(6) 0.1611(6) 0.4424(3) 0.0368(11) Uani 1 1 d . . . . .
C16 C 1.0253(7) 0.1717(7) 0.4737(3) 0.0459(13) Uani 1 1 d . . . . .
H16A H 1.0527 0.2420 0.5172 0.055 Uiso 1 1 calc R U . . .
C17 C 0.8639(7) 0.0829(6) 0.4416(3) 0.0433(13) Uani 1 1 d . . . . .
H17A H 0.7810 0.0919 0.4632 0.052 Uiso 1 1 calc R U . . .
C18 C 1.6358(7) 0.3412(6) 0.4740(3) 0.0431(13) Uani 1 1 d . . . . .
C19 C 1.8540(6) 0.4453(7) 0.5836(3) 0.0521(16) Uani 1 1 d . . . . .
H19A H 1.9206 0.5054 0.5532 0.062 Uiso 1 1 calc R U . . .
H19B H 1.9031 0.3812 0.5974 0.062 Uiso 1 1 calc R U . . .
C20 C 1.8644(6) 0.5530(6) 0.6499(3) 0.0357(11) Uani 1 1 d . . . . .
C21 C 2.0175(6) 0.6466(7) 0.6977(3) 0.0463(14) Uani 1 1 d . . . . .
H21A H 2.1153 0.6460 0.6876 0.056 Uiso 1 1 calc R U . . .
C22 C 2.0241(6) 0.7406(6) 0.7603(3) 0.0441(13) Uani 1 1 d . . . . .
H22A H 2.1285 0.8034 0.7908 0.053 Uiso 1 1 calc R U . . .
C23 C 1.7439(6) 0.6595(6) 0.7324(3) 0.0388(12) Uani 1 1 d . . . . .
H23A H 1.6482 0.6634 0.7435 0.047 Uiso 1 1 calc R U . . .
C24 C 1.7273(6) 0.5636(6) 0.6680(3) 0.0381(12) Uani 1 1 d . . . . .
H24A H 1.6226 0.5063 0.6370 0.046 Uiso 1 1 calc R U . . .
C25 C -0.3982(5) -0.2251(5) 0.0672(3) 0.0292(10) Uani 1 1 d . . . . .
C26 C -0.4684(6) -0.3622(5) 0.0890(3) 0.0316(10) Uani 1 1 d . . . . .
H26A H -0.4067 -0.3795 0.1258 0.038 Uiso 1 1 calc R U . . .
C27 C -0.6319(6) -0.4747(5) 0.0559(3) 0.0323(11) Uani 1 1 d . . . . .
C28 C -0.7046(7) -0.6184(6) 0.0826(3) 0.0388(12) Uani 1 1 d . . . . .
C29 C -0.7214(6) -0.4460(6) 0.0016(3) 0.0366(11) Uani 1 1 d . . . . .
H29A H -0.8315 -0.5194 -0.0195 0.044 Uiso 1 1 calc R U . . .
C30 C -0.6518(6) -0.3113(6) -0.0223(3) 0.0385(12) Uani 1 1 d . . . . .
C31 C -0.7517(8) -0.2854(8) -0.0824(4) 0.0658(19) Uani 1 1 d . . . . .
H31A H -0.6848 -0.1869 -0.0920 0.099 Uiso 1 1 calc R U . . .
H31B H -0.7828 -0.3650 -0.1249 0.099 Uiso 1 1 calc R U . . .
H31C H -0.8513 -0.2877 -0.0686 0.099 Uiso 1 1 calc R U . . .
C32 C -0.4874(6) -0.2026(5) 0.0115(3) 0.0362(11) Uani 1 1 d . . . . .
H32A H -0.4371 -0.1122 -0.0042 0.043 Uiso 1 1 calc R U . . .
C33 C -0.2248(6) -0.1041(5) 0.1063(3) 0.0321(10) Uani 1 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
_geom_angle_publ_flag
O1 Zn1 O4 99.30(15) . 1_665 ?
O1 Zn1 N1 106.92(16) . . ?
O4 Zn1 N1 126.52(17) 1_665 . ?
O1 Zn1 N4 110.01(16) . 2_766 ?
O4 Zn1 N4 105.87(16) 1_665 2_766 ?
N1 Zn1 N4 107.46(16) . 2_766 ?
O1 Zn1 C28 127.87(17) . 1_665 ?
O4 Zn1 C28 28.58(16) 1_665 1_665 ?
N1 Zn1 C28 109.13(18) . 1_665 ?
N4 Zn1 C28 93.55(16) 2_766 1_665 ?
C33 O1 Zn1 117.9(3) . . ?
C5 N1 C1 117.4(4) . . ?
C5 N1 Zn1 120.3(3) . . ?
C1 N1 Zn1 120.2(3) . . ?
N1 C1 C2 122.1(5) . . ?
C7 N2 C6 120.8(4) . . ?
C1 C2 C3 120.2(5) . . ?
C18 N3 C19 123.6(5) . . ?
C4 C3 C2 116.4(5) . . ?
C4 C3 C6 123.8(4) . . ?
C2 C3 C6 119.6(4) . . ?
C28 O4 Zn1 103.1(3) . 1_445 ?
C22 N4 C23 116.0(4) . . ?
C22 N4 Zn1 121.8(3) . 2_766 ?
C23 N4 Zn1 121.9(3) . 2_766 ?
C5 C4 C3 120.0(4) . . ?
N1 C5 C4 123.5(5) . . ?
N2 C6 C3 113.7(4) . . ?
O5 C7 N2 121.7(5) . . ?
O5 C7 C8 121.2(5) . . ?
N2 C7 C8 117.1(4) . . ?
C9 C8 C17 119.1(5) . . ?
C9 C8 C7 123.2(5) . . ?
C17 C8 C7 117.7(5) . . ?
C8 C9 C10 121.3(5) . . ?
C9 C10 C15 119.6(5) . . ?
C9 C10 C11 122.0(5) . . ?
C15 C10 C11 118.3(5) . . ?
C12 C11 C10 121.1(5) . . ?
C11 C12 C13 120.1(5) . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 C18 121.5(5) . . ?
C12 C13 C18 118.1(5) . . ?
C13 C14 C15 120.6(5) . . ?
C14 C15 C10 119.3(5) . . ?
C14 C15 C16 123.1(5) . . ?
C10 C15 C16 117.5(5) . . ?
C17 C16 C15 121.4(5) . . ?
C16 C17 C8 121.1(5) . . ?
O6 C18 N3 123.4(5) . . ?
O6 C18 C13 120.7(5) . . ?
N3 C18 C13 115.9(5) . . ?
N3 C19 C20 113.9(4) . . ?
C24 C20 C21 116.4(5) . . ?
C24 C20 C19 123.1(4) . . ?
C21 C20 C19 120.5(5) . . ?
C22 C21 C20 119.9(5) . . ?
N4 C22 C21 124.0(4) . . ?
N4 C23 C24 123.4(5) . . ?
C20 C24 C23 120.3(4) . . ?
C32 C25 C26 119.7(4) . . ?
C32 C25 C33 121.8(4) . . ?
C26 C25 C33 118.5(4) . . ?
C25 C26 C27 120.0(4) . . ?
C29 C27 C26 118.9(4) . . ?
C29 C27 C28 122.8(4) . . ?
C26 C27 C28 118.3(5) . . ?
O3 C28 O4 121.8(5) . . ?
O3 C28 C27 119.9(5) . . ?
O4 C28 C27 118.3(5) . . ?
O3 C28 Zn1 73.6(3) . 1_445 ?
O4 C28 Zn1 48.4(3) . 1_445 ?
C27 C28 Zn1 165.0(4) . 1_445 ?
C27 C29 C30 121.9(4) . . ?
C29 C30 C32 117.4(5) . . ?
C29 C30 C31 120.5(5) . . ?
C32 C30 C31 122.1(5) . . ?
C25 C32 C30 122.0(4) . . ?
O2 C33 O1 124.1(4) . . ?
O2 C33 C25 118.4(4) . . ?
O1 C33 C25 117.5(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.959(3) . ?
Zn1 O4 1.988(4) 1_665 ?
Zn1 N1 2.066(4) . ?
Zn1 N4 2.087(4) 2_766 ?
Zn1 C28 2.591(5) 1_665 ?
O1 C33 1.261(6) . ?
N1 C5 1.332(6) . ?
N1 C1 1.334(6) . ?
C1 C2 1.387(7) . ?
N2 C7 1.364(7) . ?
N2 C6 1.448(6) . ?
O2 C33 1.242(6) . ?
C2 C3 1.392(6) . ?
O3 C28 1.244(7) . ?
N3 C18 1.320(7) . ?
N3 C19 1.447(6) . ?
C3 C4 1.380(7) . ?
C3 C6 1.496(7) . ?
O4 C28 1.272(6) . ?
O4 Zn1 1.988(4) 1_445 ?
N4 C22 1.327(7) . ?
N4 C23 1.339(6) . ?
N4 Zn1 2.087(4) 2_766 ?
C4 C5 1.370(7) . ?
O5 C7 1.225(6) . ?
O6 C18 1.236(7) . ?
C7 C8 1.492(7) . ?
C8 C9 1.366(7) . ?
C8 C17 1.424(7) . ?
C9 C10 1.408(7) . ?
C10 C15 1.418(7) . ?
C10 C11 1.429(7) . ?
C11 C12 1.362(7) . ?
C12 C13 1.414(7) . ?
C13 C14 1.371(7) . ?
C13 C18 1.505(7) . ?
C14 C15 1.416(7) . ?
C15 C16 1.437(7) . ?
C16 C17 1.334(7) . ?
C19 C20 1.494(7) . ?
C20 C24 1.368(7) . ?
C20 C21 1.390(7) . ?
C21 C22 1.379(8) . ?
C23 C24 1.387(7) . ?
C25 C32 1.367(7) . ?
C25 C26 1.384(6) . ?
C25 C33 1.503(6) . ?
C26 C27 1.397(6) . ?
C27 C29 1.383(7) . ?
C27 C28 1.489(7) . ?
C28 Zn1 2.591(5) 1_445 ?
C29 C30 1.386(7) . ?
C30 C32 1.395(6) . ?
C30 C31 1.502(8) . ?
