Solvent-controlled three families of Zn(ii) coordination compounds: synthesis, crystal structure, solvent-induced structural transformation, supramolecular isomerism and photoluminescence.
Han, Lu-Lu; Hu, Tuo-Ping; Mei, Kai; Guo, Zhi-Min; Yin, Chen; Wang, Ya-Xin; Zheng, Jun; Wang, Xing-Po; Sun, Di; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6052–6061; doi:10.1039/c4dt03868a

data_7034003
_publ_section_title
;
 Solvent-controlled three families of Zn(ii) coordination compounds:
 synthesis, crystal structure, solvent-induced structural transformation,
 supramolecular isomerism and photoluminescence.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6052
_journal_page_last               6061
_journal_paper_doi               10.1039/c4dt03868a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C18 H18 N4 O4 Zn'
_chemical_formula_weight         419.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           153
_symmetry_space_group_name_Hall  'P 32 2 (0 0 2)'
_symmetry_space_group_name_H-M   'P 32 1 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-16 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.933(8)
_cell_length_b                   14.933
_cell_length_c                   10.539(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2035.3(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0973
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10229
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.9296
_exptl_absorpt_correction_T_min  0.8969
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                1399
_reflns_number_total             2398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03868a2.cif
_cod_data_source_block           p4
_cod_depositor_comments
'Adding full bibliography for 7034000--7034005.cif.'
_cod_original_sg_symbol_H-M      P3212
_cod_database_code               7034003