Zn(II) and Co(II) coordination polymers based on semi-rigid bis-pyridyl-bis-amide and angular dicarboxylate ligands: synthesis, structures and properties
Lakshmanan, Venkatesan; Lee, Chia-Yi; Tseng, Yu-Wen; Liu, Yu-Hsiang; Lin, Chia-Her; Chen, Jhy-Der; CrystEngComm  (2022) –; doi:10.1039/D2CE00826B

data_7245283
_publ_section_title
;
 Zn(II) and Co(II) coordination polymers based on semi-rigid
 bis-pyridyl-bis-amide and angular dicarboxylate ligands: synthesis,
 structures and properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00826B
_journal_year                    2022
_chemical_formula_sum            'C24 H15 Co F6 N2 O5'
_chemical_formula_weight         584.31
_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-2017/1
_audit_update_record
;
2022-06-12 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                106.6990(12)
_cell_angle_beta                 99.4523(12)
_cell_angle_gamma                90.4589(8)
_cell_formula_units_Z            2
_cell_length_a                   7.8859(2)
_cell_length_b                   11.7193(2)
_cell_length_c                   13.9414(3)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.62
_cell_volume                     1215.25(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      191(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18842
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.549
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0271P)^2^+0.5807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4136
_reflns_number_total             4773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00826b2.cif
_cod_data_source_block           5
_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 
;
_cod_original_cell_volume        1215.26(5)
_cod_database_code               7245283
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.797
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              95896