Formation and conversion of six temperature-dependent fluorescent ZnII-complexes containing two in situ formed N-rich heterocyclic ligands
Wei, Qin; Wei, Mei-Juan; Ou, Yan-Jun; Zhang, Ji-Yuan; Huang, Xia; Cai, Yue-Peng; Si, Li-Ping; RSC Adv. 7 (2017) 6994–; doi:10.1039/C6RA25678C

data_7227491
_publ_section_title
;
 Formation and conversion of six temperature-dependent fluorescent
 ZnII-complexes containing two in situ formed N-rich heterocyclic ligands
;
_journal_issue                   12
_journal_name_full               'RSC Adv.'
_journal_page_first              6994
_journal_paper_doi               10.1039/C6RA25678C
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C36 H28 Cl4 N8 Zn2'
_chemical_formula_sum            'C36 H28 Cl4 N8 O Zn2'
_chemical_formula_weight         861.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc13n430
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-01-10 deposited with the CCDC.
2017-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.339(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.85(3)
_cell_length_b                   14.997(18)
_cell_length_c                   14.976(19)
_cell_measurement_reflns_used    804
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.74
_cell_measurement_theta_min      2.24
_cell_volume                     4080(9)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6388
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.304
_diffrn_reflns_theta_max         25.304
_diffrn_reflns_theta_min         1.761
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  0.8786
_exptl_absorpt_correction_T_min  0.7277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.4360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1258
_reflns_number_total             1972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra25678c2.cif
_cod_data_source_block           3
_cod_database_code               7227491
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.728
_shelx_estimated_absorpt_t_max   0.879
_shelx_res_checksum              40911
_shelx_fab_checksum              9585