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_7227492
_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 H26 N20 Zn2'
_chemical_formula_sum            'C36 H26 N20 Zn2'
_chemical_formula_weight         869.51
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc13n452
_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                 93.623(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.884(2)
_cell_length_b                   19.730(5)
_cell_length_c                   21.404(6)
_cell_measurement_reflns_used    2292
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.27
_cell_measurement_theta_min      2.27
_cell_volume                     3744.2(16)
_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)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18710
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.032
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_min         1.405
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.6147
_exptl_absorpt_correction_T_min  0.4120
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6588
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0879P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3609
_reflns_number_total             6588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra25678c2.cif
_cod_data_source_block           5
_cod_original_cell_volume        3744.1(18)
_cod_database_code               7227492
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.889
_shelx_res_checksum              82261