Hydrothermal syntheses, structures and luminescent properties of Zn(ii) coordination polymers assembled with benzene-1,2,3-tricarboxylic acid involving in situ ligand reactions
Liu, Wenlong; Yu, Jianghua; Jiang, Jiaxun; Yuan, Limin; Xu, Bin; Liu, Qiang; Qu, Botao; Zhang, Guoqing; Yan, Chaoguo; CrystEngComm 13 (2011) 2764–; doi:10.1039/c0ce00950d

data_7238364
_publ_section_title
;
 Hydrothermal syntheses, structures and luminescent properties of Zn(ii)
 coordination polymers assembled with benzene-1,2,3-tricarboxylic acid
 involving in situ ligand reactions
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2764
_journal_paper_doi               10.1039/c0ce00950d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
'C23 H18 N4 O6 Zn, C7 H7 N2, 0.13(H8 O4), 0.25(H4 O2)'
_chemical_formula_sum            'C30 H27 N6 O7 Zn'
_chemical_formula_weight         648.95
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.382(7)
_cell_angle_beta                 85.214(7)
_cell_angle_gamma                73.171(7)
_cell_formula_units_Z            2
_cell_length_a                   9.657(6)
_cell_length_b                   12.577(8)
_cell_length_c                   13.693(9)
_cell_measurement_reflns_used    7559
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.20
_cell_volume                     1499.3(17)
_computing_cell_refinement       'SAINT-plus(Bruker, 2003)'
_computing_data_collection       SMART(Burker,1997--2002)
_computing_data_reduction        SAINT-plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL(Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD '
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11374
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5542
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+0.4357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                5055
_reflns_number_total             5542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00950d.txt
_cod_data_source_block           1
_cod_original_cell_volume        1499.4(16)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7238364