Supramolecular Assembly of a Zn(II)-Based 1D Coordination Polymer through Hydrogen Bonding and π···π Interactions: Crystal Structure and Device Applications.
Dutta, Basudeb; Dey, Arka; Maity, Suvendu; Sinha, Chittaranjan; Ray, Partha Pratim; Mir, Mohammad Hedayetullah; ACS omega 3 (2018) 12060–12067; doi:10.1021/acsomega.8b01924

data_4516086
_publ_section_title
;
 Supramolecular Assembly of a Zn(II)-Based 1D Coordination Polymer through
 Hydrogen Bonding and \p&#x00B7;&#x00B7;&#x00B7;\p Interactions: Crystal
 Structure and Device Applications.
;
_journal_issue                   9
_journal_name_full               'ACS omega'
_journal_page_first              12060
_journal_page_last               12067
_journal_paper_doi               10.1021/acsomega.8b01924
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C38 H26 N2 O6 Zn'
_chemical_formula_sum            'C38 H26 N2 O6 Zn'
_chemical_formula_weight         672.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 105.489(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9559(8)
_cell_length_b                   20.5495(9)
_cell_length_c                   9.8687(4)
_cell_measurement_reflns_used    6167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.83
_cell_volume                     3118.3(2)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0624
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20094
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.037
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_min         2.649
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.840
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2771
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 2308 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         9971
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+0.4507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1818
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6694
_reflns_number_total             9971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b01924_si_002.cif
_cod_data_source_block           968_a
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4516086
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              46576
_shelx_hkl_checksum              95260