Synthesis of a Zn(ii)-based 1D zigzag coordination polymer for the fabrication of optoelectronic devices with remarkably high photosensitivity
Dutta, Basudeb; Das, Dhananjoy; Datta, Joydeep; Chandra, Angeera; Jana, Srikanta; Sinha, Chittaranjan; Ray, Partha Pratim; Mir, Mohammad Hedayetullah; Inorganic Chemistry Frontiers 6 (2019) 1245–; doi:10.1039/C9QI00162J

data_4350006
_publ_section_title
;
 Synthesis of a Zn(ii)-based 1D zigzag coordination polymer for the
 fabrication of optoelectronic devices with remarkably high
 photosensitivity
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1245
_journal_paper_doi               10.1039/C9QI00162J
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C77 H49 Cl4 N12 O19 Zn4'
_chemical_formula_weight         1849.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-02-07 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.378(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.6802(6)
_cell_length_b                   16.8579(9)
_cell_length_c                   16.1761(7)
_cell_measurement_reflns_used    9142
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      6.27
_cell_volume                     3978.4(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31890
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         6.271
_exptl_absorpt_coefficient_mu    1.404
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       Block
_exptl_crystal_F_000             2276
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         6835
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0547P)^2^+2.7925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5678
_reflns_number_total             6835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi00162j2.cif
_cod_data_source_block           bdzn_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4350006
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              60668
_shelx_hkl_checksum              44144