Tuning of unusual secondary ligands to construct fluorescent zinc coordination polymers of an unsymmetrical pyridylbenzoate ligand from 1D chain to interdigital or porous 2D layers and interpenetrated 3D frameworks
Niu, Cao-Yuan; Zheng, Xian-Fu; He, Yong; Feng, Zhi-Qiang; Kou, Chun-Hong; CrystEngComm 12 (2010) 2847–; doi:10.1039/b920737f

data_7212152
_publ_section_title
;
 Tuning of unusual secondary ligands to construct fluorescent zinc
 coordination polymers of an unsymmetrical pyridylbenzoate ligand from 1D
 chain to interdigital or porous 2D layers and interpenetrated 3D
 frameworks
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2847
_journal_paper_doi               10.1039/b920737f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C31 H26 N2 O8 Zn2'
_chemical_formula_sum            'C31 H26 N2 O8 Zn2'
_chemical_formula_weight         685.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.531(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.482(2)
_cell_length_b                   8.7429(11)
_cell_length_c                   20.933(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.68
_cell_volume                     2786.2(6)
_computing_cell_refinement       'Bruker SMART (Siemens, 1996)'
_computing_data_collection       'Bruker SMART (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT (Siemens, 1994)'
_computing_molecular_graphics
;
'SHELXL97 (Sheldrick, 2008) and DIAMOND (Brandenburg, 2005)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7588
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  0.6647
_exptl_absorpt_correction_T_min  0.6265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.18(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+3.7434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                3296
_reflns_number_total             3752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920737f.txt
_cod_data_source_block           4
_cod_original_cell_volume        2786.2(7)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7212152