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_7207304
_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_moiety         'C15 H12 N O6 Zn'
_chemical_formula_sum            'C15 H12 N O6 Zn'
_chemical_formula_weight         367.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 123.97(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.78(2)
_cell_length_b                   18.24(3)
_cell_length_c                   8.280(7)
_cell_measurement_reflns_used    440
_cell_measurement_temperature    106.7
_cell_measurement_theta_max      29.0495
_cell_measurement_theta_min      2.9605
_cell_volume                     1475(4)
_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      106.7
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1981
_diffrn_reflns_av_sigmaI/netI    0.2414
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5907
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86738
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.302
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1724
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1803
_refine_ls_R_factor_gt           0.0906
_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^)+(0.0539P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                953
_reflns_number_total             1724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm14791a.txt
_cod_data_source_block           2,5-DM-BMOF
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7207304