Zinc-1,4-benzenedicarboxylate-bipyridine frameworks ‒ linker functionalization impacts network topology during solvothermal synthesis
Henke, Sebastian; Schneemann, Andreas; Kapoor, Shobhna; Winter, Roland; Fischer, Roland A.; Journal of Materials Chemistry 22 (2012) 909–; doi:10.1039/c1jm14791a

data_7207303
_publ_section_title
;
 Zinc-1,4-benzenedicarboxylate-bipyridine frameworks -- linker
 functionalization impacts network topology during solvothermal synthesis
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              909
_journal_paper_doi               10.1039/c1jm14791a
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C19 H20 N O8 Zn'
_chemical_formula_weight         455.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.773(4)
_cell_length_b                   10.773(4)
_cell_length_c                   13.947(5)
_cell_measurement_reflns_used    551
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      28.7766
_cell_measurement_theta_min      3.0409
_cell_volume                     1618.7(10)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      108(2)
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1752
_diffrn_reflns_av_sigmaI/netI    0.1327
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6647
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40719
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block shaped'
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.658
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         885
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.651
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                519
_reflns_number_total             885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm14791a.txt
_cod_data_source_block           2,3-BME-BMOF
_cod_original_cell_volume        1618.6(10)
_cod_original_sg_symbol_H-M      P4/mmm
_cod_database_code               7207303