Metal‒ligand ring aromaticity in a 2D coordination polymer used as a photosensitive electronic device
Ahmed, Faruk; Ghosh, Sourav Ranjan; Halder, Soumi; Guin, Surajit; Alam, Seikh Mafiz; Ray, Partha Pratim; Jana, Atish Dipankar; Mir, Mohammad Hedayetullah; New Journal of Chemistry 43 (2019) 2710–; doi:10.1039/C8NJ05526B

data_7058093
_publ_section_title
;
 Metal--ligand ring aromaticity in a 2D coordination polymer used as a
 photosensitive electronic device
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2710
_journal_paper_doi               10.1039/C8NJ05526B
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C52 H44 N4 O10 Zn2'
_chemical_formula_weight         1015.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-17 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.9020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4470(5)
_cell_length_b                   19.7664(7)
_cell_length_c                   18.1854(6)
_cell_measurement_reflns_used    9216
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.58
_cell_volume                     4573.0(3)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.996
_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  0.0385
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72122
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_min         2.368
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       rectengular
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.540
_exptl_crystal_size_min          0.360
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0167(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         11360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1170P)^2^+8.2265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9360
_reflns_number_total             11360
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05526b2.cif
_cod_data_source_block           231N_a
_cod_depositor_comments          'Adding full bibliography for 7058093.cif.'
_cod_database_code               7058093
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.501
_shelx_estimated_absorpt_t_max   0.690
_shelx_res_checksum              3974