A theoretical insight on the rigid hydrogen-bonded network in the solid state structure of two zinc(ii) complexes and their strong fluorescence behaviors
Mondal, Ipsita; Basak, Tanmoy; Banerjee, Snehasis; Chattopadhyay, Shouvik; CrystEngComm  (2020) –; doi:10.1039/D0CE00125B

data_7240327
_publ_section_title
;
 A theoretical insight on the rigid hydrogen-bonded network in the solid
 state structure of two zinc(ii) complexes and their strong fluorescence
 behaviors
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00125B
_journal_year                    2020
_chemical_formula_moiety         'C22 H29 N3 O4 S Zn'
_chemical_formula_sum            'C22 H29 N3 O4 S Zn'
_chemical_formula_weight         496.93
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-12-04 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.327(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3882(12)
_cell_length_b                   17.9996(19)
_cell_length_c                   11.8463(15)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.379
_cell_measurement_theta_min      2.01
_cell_volume                     2305.1(5)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36474
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.116
_diffrn_reflns_theta_min         2.164
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3662
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0985P)^2^+1.9539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4157
_reflns_number_total             5089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00125b2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240327
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              99015