Various carboxylates induced eight Zn(ii)/Cd(ii) coordination polymers with fluorescence sensing activities for Fe(iii), Cr(vi) and oxytetracycline
Chen, Yaxuan; Liu, Guocheng; Wang, Xiuli; Lu, Xue; Xu, Na; Chang, Zhihan; Zhang, Zhong; Li, Xiaohui; CrystEngComm 23 (2021) 8077–8086; doi:10.1039/D1CE01166A

data_7243863
_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            'C21 H18 Cd N2 O6'
_chemical_formula_weight         506.77
_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-2014/7
_audit_update_record
;
2021-06-16 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.865(5)
_cell_angle_beta                 101.993(5)
_cell_angle_gamma                101.402(5)
_cell_formula_units_Z            2
_cell_length_a                   8.604(5)
_cell_length_b                   10.136(5)
_cell_length_c                   11.831(5)
_cell_measurement_reflns_used    2402
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.239
_cell_measurement_theta_min      2.053
_cell_volume                     987.6(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_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  0.0191
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7286
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.239
_diffrn_reflns_theta_min         2.053
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.884
_exptl_transmission_factor_min   0.847
_refine_diff_density_max         2.036
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4844
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      7.866
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0421
_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/[\s^2^(Fo^2^)+(0.0644P)^2^+0.6357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4050
_reflns_number_total             4844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01166a2.cif
_cod_data_source_block           1_CCDC1
_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               7243863
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.884
_shelx_res_checksum              44486