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_7242904
_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            'C50 H38 N4 O13 Zn2'
_chemical_formula_weight         1033.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
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_atom_sites_solution_hydrogens   mixed
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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_temperature    296(2)
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_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)'
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_diffrn_measured_fraction_theta_full 0.991
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_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  0.0469
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_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.931
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.968
_diffrn_reflns_theta_min         1.954
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       Column
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         12003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0839P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7993
_reflns_number_total             12003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00409c2.cif
_cod_data_source_block           1
_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_cell_volume        9715(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7242904
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              62601
_shelx_hkl_checksum              3139