Two zinc(ii)-based coordination polymers with flexible dicarboxylate and pyridine mixed ligands: effect of π⋯π interactions on electrical activity
Akhtaruzzaman, Akhtaruzzaman; Das, Pubali; Khan, Samim; Maity, Suvendu; Naaz, Sanobar; Islam, Sakhiul; Ghosh, Prasanta; Ray, Partha Pratim; Mir, Mohammad Hedayetullah; New Journal of Chemistry 43 (2019) 16071–; doi:10.1039/C9NJ03986D

data_7058832
_publ_section_title
;
 Two zinc(ii)-based coordination polymers with flexible dicarboxylate and
 pyridine mixed ligands: effect of \p&#x22EF;\p interactions on electrical
 activity
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16071
_journal_paper_doi               10.1039/C9NJ03986D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety
'0.06(C26.15 H28 N2 O8 Zn2), 0.06(C24.96 H22 N2 O8 Zn2), 0.18(O), 0.06(C)'
_chemical_formula_sum            'C H Cd N O Zn'
_chemical_formula_weight         220.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-03-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-29 deposited with the CCDC.    2019-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                97.593(5)
_cell_angle_beta                 92.113(5)
_cell_angle_gamma                112.088(5)
_cell_formula_units_Z            17
_cell_length_a                   8.3924(12)
_cell_length_b                   11.0752(16)
_cell_length_c                   16.470(2)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.81
_cell_volume                     1399.8(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      291.06
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.945
_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  0.0558
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18278
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.535
_diffrn_reflns_theta_min         2.531
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.485
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5800
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1367 before and 0.0840 after correction.
The Ratio of minimum to maximum transmission is 0.7778.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    4.453
_exptl_crystal_F_000             1700
_refine_diff_density_max         6.238
_refine_diff_density_min         -6.346
_refine_diff_density_rms         0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.466
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.466
_refine_ls_R_factor_all          0.1955
_refine_ls_R_factor_gt           0.1615
_refine_ls_shift/su_max          0.502
_refine_ls_shift/su_mean         0.043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5102
_refine_ls_wR_factor_ref         0.5690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4444
_reflns_number_total             6727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03986d2.cif
_cod_data_source_block           1183ex_0m_a
_cod_depositor_comments
'Adding full bibliography for 7058832--7058833.cif.'
_cod_original_cell_volume        1399.8(4)
_cod_database_code               7058832
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C22A)=Sof(C21A)=1-FVAR(1)
 Sof(C20)=Sof(C21)=Sof(C22)=FVAR(1)
 Sof(C23A)=1-FVAR(2)
 Sof(C23)=Sof(C24)=FVAR(2)
 Fixed Sof: O10(0.5) C20A(0.5)
3.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C13(H13), C10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C6(H6A,H6B), C14(H14A,H14B), C15(H15A,
 H15B), C11(H11A,H11B), C12(H12A,H12B)
3.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C26(H26), C27(H27), C22(H22)
3.d Fitted hexagon refined as free rotating group:
 N1(C18,C19,C20,C21,C22)
;
_shelx_res_checksum              97950
_olex2_submission_special_instructions 'No special instructions were received'