#------------------------------------------------------------------------------
#$Date: 2021-12-07 04:09:24 +0100 (mar 07 de dic de 2021) $
#$Revision: 271180 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/38/7243868.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_7243868
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            'C3.62 H3.12 N0.5 O Zn0.12'
_chemical_formula_weight         77.86
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-16 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                97.561(2)
_cell_angle_beta                 94.156(2)
_cell_angle_gamma                116.185(2)
_cell_formula_units_Z            16
_cell_length_a                   8.6090(7)
_cell_length_b                   9.6249(8)
_cell_length_c                   17.9177(14)
_cell_measurement_reflns_used    9583
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.209
_cell_measurement_theta_min      2.318
_cell_volume                     1306.43(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_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  0.0276
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9579
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.209
_diffrn_reflns_theta_min         2.318
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.898
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0381P)²+0.2718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4659
_reflns_number_total             6379
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01166a2.cif
_cod_data_source_block           1_a_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_original_formula_sum        'C3.62 H3.12 N0.50 O Zn0.12'
_cod_database_code               7243868
_shelx_shelxl_version_number     2018/3
_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   0.864
_shelx_estimated_absorpt_t_max   0.898
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 1.20248(4) 0.86017(3) 0.90407(2) 0.02128(9) Uani 1 1 d . . . . .
N1 N -0.2804(3) -0.8609(2) 0.20153(12) 0.0261(5) Uani 1 1 d . . . . .
O1 O 1.6891(3) 1.2318(2) 0.94012(11) 0.0441(5) Uani 1 1 d . . . . .
O1W O -0.0603(5) -0.6383(4) 0.6977(2) 0.0936(12) Uani 1 1 d . . . . .
H1WA H -0.163(8) -0.680(6) 0.667(3) 0.14(2) Uiso 1 1 d . . . . .
H1WB H -0.102(7) -0.704(6) 0.729(3) 0.12(2) Uiso 1 1 d . . . . .
C1 C -0.4922(4) -0.9583(3) 0.28417(17) 0.0406(7) Uani 1 1 d . . . . .
H1A H -0.597567 -1.037945 0.292111 0.049 Uiso 1 1 calc R U . . .
O2 O 1.7171(3) 1.2857(2) 1.06667(10) 0.0346(5) Uani 1 1 d . . . . .
N2 N 0.9377(3) 0.7417(2) 0.88522(12) 0.0250(5) Uani 1 1 d . . . . .
O2W O 1.9009(4) 1.2171(4) 0.83127(18) 0.0781(10) Uani 1 1 d . . . . .
H2WB H 1.980(8) 1.187(6) 0.849(3) 0.14(2) Uiso 1 1 d . . . . .
H2WA H 1.843(6) 1.223(5) 0.865(3) 0.092(17) Uiso 1 1 d . . . . .
C2 C -0.4295(4) -0.9721(3) 0.21704(16) 0.0373(7) Uani 1 1 d . . . . .
H2A H -0.493295 -1.062787 0.180600 0.045 Uiso 1 1 calc R U . . .
O3 O 1.1834(2) 1.1404(2) 0.87179(11) 0.0338(5) Uani 1 1 d . . . . .
N3 N 0.3234(3) 0.3451(2) 0.75030(12) 0.0318(5) Uani 1 1 d . . . . .
H3A H 0.297413 0.271470 0.776723 0.038 Uiso 1 1 calc R U . . .
C3 C -0.0875(4) -0.3359(3) 0.52804(15) 0.0311(6) Uani 1 1 d . . . . .
H3B H -0.069100 -0.368758 0.479785 0.037 Uiso 1 1 calc R U . . .
O4 O 1.3096(2) 1.07087(19) 0.96210(10) 0.0301(4) Uani 1 1 d . . . . .
N4 N -0.3793(3) -0.6496(3) 0.45706(12) 0.0326(5) Uani 1 1 d . . . . .
H4A H -0.373325 -0.573798 0.434808 0.039 Uiso 1 1 calc R U . . .
C4 C 0.0697(3) 0.0322(3) 0.67179(15) 0.0311(6) Uani 1 1 d . . . . .
H4B H 0.045793 0.065188 0.718802 0.037 Uiso 1 1 calc R U . . .
O5 O -0.3170(3) -0.7155(2) 0.56745(11) 0.0450(5) Uani 1 1 d . . . . .
C5 C 0.1414(4) -0.0635(3) 0.53035(15) 0.0338(6) Uani 1 1 d . . . . .
H5A H 0.165911 -0.093918 0.483004 0.041 Uiso 1 1 calc R U . . .
O6 O 0.3553(3) 0.4098(2) 0.63447(11) 0.0405(5) Uani 1 1 d . . . . .
C6 C -0.2390(4) -0.3938(3) 0.63611(15) 0.0335(6) Uani 1 1 d . . . . .
H6A H -0.318454 -0.467444 0.660813 0.040 Uiso 1 1 calc R U . . .
C7 C -0.1536(4) -0.2394(3) 0.67020(16) 0.0358(7) Uani 1 1 d . . . . .
H7A H -0.179618 -0.207766 0.716952 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6846(3) 0.5049(3) 0.82731(15) 0.0277(6) Uani 1 1 d . . . . .
H8A H 0.635491 0.397474 0.808221 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3944(3) 0.5072(3) 0.78865(15) 0.0307(6) Uani 1 1 d . . . . .
H9A H 0.323947 0.512174 0.827798 0.037 Uiso 1 1 calc R U . . .
H9B H 0.382475 0.569065 0.752092 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2327(4) 0.0887(3) 0.56695(16) 0.0337(6) Uani 1 1 d . . . . .
H10A H 0.319668 0.160907 0.544439 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8373(3) 0.8166(3) 0.88522(15) 0.0282(6) Uani 1 1 d . . . . .
H11A H 0.888731 0.923683 0.905331 0.034 Uiso 1 1 calc R U . . .
C12 C -0.3053(4) -0.6141(3) 0.53001(15) 0.0305(6) Uani 1 1 d . . . . .
C13 C 0.8576(3) 0.5863(3) 0.85783(15) 0.0299(6) Uani 1 1 d . . . . .
H13A H 0.923090 0.531260 0.859699 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5830(3) 0.5829(3) 0.82492(13) 0.0239(5) Uani 1 1 d . . . . .
C15 C -0.3993(4) -0.8259(3) 0.34047(14) 0.0281(6) Uani 1 1 d . . . . .
C16 C -0.4686(4) -0.8085(3) 0.41382(15) 0.0338(6) Uani 1 1 d . . . . .
H16A H -0.592346 -0.838572 0.402714 0.041 Uiso 1 1 calc R U . . .
H16B H -0.456010 -0.879763 0.444520 0.041 Uiso 1 1 calc R U . . .
C17 C 0.0096(3) -0.1757(3) 0.56365(14) 0.0278(6) Uani 1 1 d . . . . .
C18 C -0.2448(4) -0.7134(3) 0.32466(15) 0.0307(6) Uani 1 1 d . . . . .
H18A H -0.176873 -0.623025 0.360754 0.037 Uiso 1 1 calc R U . . .
C19 C -0.2076(4) -0.4423(3) 0.56374(15) 0.0301(6) Uani 1 1 d . . . . .
C20 C 0.1977(3) 0.1385(3) 0.63832(15) 0.0285(6) Uani 1 1 d . . . . .
C21 C -0.1902(4) -0.7339(3) 0.25570(15) 0.0297(6) Uani 1 1 d . . . . .
H21A H -0.085399 -0.655562 0.246352 0.036 Uiso 1 1 calc R U . . .
C22 C 1.6660(3) 1.2938(3) 0.99969(15) 0.0242(5) Uani 1 1 d . . . . .
C23 C 0.6629(3) 0.7415(3) 0.85685(15) 0.0281(6) Uani 1 1 d . . . . .
H23A H 0.597738 0.797158 0.859000 0.034 Uiso 1 1 calc R U . . .
C24 C -0.0258(3) -0.1265(3) 0.63541(14) 0.0274(6) Uani 1 1 d . . . . .
C25 C 1.2893(3) 1.1732(3) 0.92963(14) 0.0219(5) Uani 1 1 d . . . . .
C26 C 0.2975(3) 0.3080(3) 0.67378(15) 0.0295(6) Uani 1 1 d . . . . .
C27 C 1.6707(3) 1.5541(3) 1.03219(14) 0.0209(5) Uani 1 1 d . . . . .
H27A H 1.792(4) 1.594(3) 1.0568(15) 0.029(7) Uiso 1 1 d . . . . .
C28 C 1.4023(3) 1.3416(3) 0.96594(13) 0.0196(5) Uani 1 1 d . . . . .
C29 C 1.5759(3) 1.3972(3) 0.99893(13) 0.0187(5) 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
O4 Zn1 O2 118.07(8) . 2_877 ?
O4 Zn1 N2 117.87(8) . . ?
O2 Zn1 N2 106.33(8) 2_877 . ?
O4 Zn1 N1 110.11(8) . 2_656 ?
O2 Zn1 N1 95.86(8) 2_877 2_656 ?
N2 Zn1 N1 105.81(8) . 2_656 ?
C21 N1 C2 117.0(2) . . ?
C21 N1 Zn1 118.53(17) . 2_656 ?
C2 N1 Zn1 123.88(18) . 2_656 ?
C2 C1 C15 120.3(3) . . ?
C22 O2 Zn1 127.33(16) . 2_877 ?
C13 N2 C11 116.9(2) . . ?
C13 N2 Zn1 119.83(17) . . ?
C11 N2 Zn1 122.07(17) . . ?
N1 C2 C1 122.9(3) . . ?
C26 N3 C9 120.8(2) . . ?
C19 C3 C17 120.7(2) . . ?
C25 O4 Zn1 115.57(16) . . ?
C12 N4 C16 123.5(2) . . ?
C20 C4 C24 120.4(2) . . ?
C10 C5 C17 120.5(3) . . ?
C7 C6 C19 120.3(3) . . ?
C6 C7 C24 120.9(3) . . ?
C13 C8 C14 119.8(2) . . ?
N3 C9 C14 115.9(2) . . ?
C5 C10 C20 121.0(3) . . ?
N2 C11 C23 122.7(2) . . ?
O5 C12 N4 122.5(2) . . ?
O5 C12 C19 121.5(2) . . ?
N4 C12 C19 115.9(2) . . ?
N2 C13 C8 123.3(2) . . ?
C8 C14 C23 117.1(2) . . ?
C8 C14 C9 124.2(2) . . ?
C23 C14 C9 118.7(2) . . ?
C18 C15 C1 116.5(2) . . ?
C18 C15 C16 122.8(2) . . ?
C1 C15 C16 120.7(2) . . ?
N4 C16 C15 112.8(2) . . ?
C3 C17 C5 122.5(2) . . ?
C3 C17 C24 118.8(2) . . ?
C5 C17 C24 118.7(2) . . ?
C21 C18 C15 120.2(2) . . ?
C3 C19 C6 120.3(2) . . ?
C3 C19 C12 122.4(2) . . ?
C6 C19 C12 117.3(2) . . ?
C4 C20 C10 119.7(2) . . ?
C4 C20 C26 122.0(2) . . ?
C10 C20 C26 118.2(2) . . ?
N1 C21 C18 123.1(3) . . ?
O1 C22 O2 126.4(2) . . ?
O1 C22 C29 120.8(2) . . ?
O2 C22 C29 112.8(2) . . ?
C11 C23 C14 120.1(2) . . ?
C4 C24 C17 119.6(2) . . ?
C4 C24 C7 121.4(2) . . ?
C17 C24 C7 118.9(2) . . ?
O3 C25 O4 124.0(2) . . ?
O3 C25 C28 119.9(2) . . ?
O4 C25 C28 116.1(2) . . ?
O6 C26 N3 121.4(2) . . ?
O6 C26 C20 120.9(2) . . ?
N3 C26 C20 117.6(2) . . ?
C29 C27 C28 121.9(2) . 2_887 ?
C29 C28 C27 119.2(2) . 2_887 ?
C29 C28 C25 122.5(2) . . ?
C27 C28 C25 118.3(2) 2_887 . ?
C27 C29 C28 118.9(2) . . ?
C27 C29 C22 118.0(2) . . ?
C28 C29 C22 123.1(2) . . ?
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 O4 1.9235(16) . ?
Zn1 O2 1.9305(17) 2_877 ?
Zn1 N2 2.026(2) . ?
Zn1 N1 2.053(2) 2_656 ?
N1 C21 1.334(3) . ?
N1 C2 1.337(3) . ?
O1 C22 1.226(3) . ?
C1 C2 1.368(4) . ?
C1 C15 1.387(4) . ?
O2 C22 1.272(3) . ?
N2 C13 1.342(3) . ?
N2 C11 1.347(3) . ?
O3 C25 1.236(3) . ?
N3 C26 1.347(3) . ?
N3 C9 1.448(3) . ?
C3 C19 1.364(4) . ?
C3 C17 1.417(4) . ?
O4 C25 1.276(3) . ?
N4 C12 1.342(3) . ?
N4 C16 1.448(3) . ?
C4 C20 1.372(4) . ?
C4 C24 1.409(3) . ?
O5 C12 1.228(3) . ?
C5 C10 1.360(4) . ?
C5 C17 1.413(4) . ?
O6 C26 1.227(3) . ?
C6 C7 1.361(4) . ?
C6 C19 1.406(4) . ?
C7 C24 1.415(4) . ?
C8 C13 1.368(4) . ?
C8 C14 1.383(4) . ?
C9 C14 1.506(3) . ?
C10 C20 1.406(4) . ?
C11 C23 1.368(4) . ?
C12 C19 1.498(4) . ?
C14 C23 1.385(3) . ?
C15 C18 1.374(4) . ?
C15 C16 1.501(4) . ?
C17 C24 1.412(4) . ?
C18 C21 1.374(4) . ?
C20 C26 1.489(4) . ?
C22 C29 1.509(3) . ?
C25 C28 1.496(3) . ?
C27 C29 1.381(3) . ?
C27 C28 1.397(3) 2_887 ?
C28 C29 1.398(3) . ?
