Zn(ii) and Cd(ii) coordination polymers with a new angular bis-pyridyl-bis-amide: synthesis, structures and sensing properties
Yang, Xiang-Kai; Lee, Wei-Te; Hu, Ji-Hong; Chen, Jhy-Der; CrystEngComm 23 (2021) 4486–4493; doi:10.1039/D1CE00409C

data_7242905
_publ_section_title
;
 Zn(ii) and Cd(ii) coordination polymers with a new angular
 bis-pyridyl-bis-amide: synthesis, structures and sensing properties
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4486
_journal_page_last               4493
_journal_paper_doi               10.1039/D1CE00409C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C52 H40 Cd2 N4 O12'
_chemical_formula_weight         1137.68
_space_group_crystal_system      monoclinic
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2021-03-05 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_reflns_used    9058
_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.41
_cell_volume                     4634.2(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53551
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.096
_diffrn_reflns_theta_min         1.609
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.7467
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.300
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_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.455
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         17325
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+5.1798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13585
_reflns_number_total             17325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00409c2.cif
_cod_data_source_block           2
_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 7242904--7242905.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242905
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.756
_shelx_estimated_absorpt_t_max   0.827
_shelx_res_checksum              97892
_shelx_hkl_checksum              97304