Tuning the Formations of Metal‒Organic Frameworks by Modification of Ratio of Reactant, Acidity of Reaction System, and Use of a Secondary Ligand
Gao, Qian; Xie, Ya-Bo; Li, Jian-Rong; Yuan, Da-Qiang; Yakovenko, Audrey A.; Sun, Ji-Hong; Zhou, Hong-Cai; Crystal Growth & Design 12 (2012) 281–; doi:10.1021/cg201059d

data_4502887
_publ_section_title
;
 Tuning the Formations of Metal--Organic Frameworks by Modification of
 Ratio of Reactant, Acidity of Reaction System, and Use of a Secondary
 Ligand
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              281
_journal_paper_doi               10.1021/cg201059d
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C65 H55 N5 O14 Zn3'
_chemical_formula_weight         1326.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.810(3)
_cell_length_b                   26.422(6)
_cell_length_c                   16.435(4)
_cell_measurement_temperature    173(2)
_cell_volume                     6865(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.417
_diffrn_measured_fraction_theta_max 0.923
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1527
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11168
_diffrn_reflns_theta_full        2.50
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.8434
_exptl_absorpt_correction_T_min  0.8016
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.458
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         11168
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0731P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1883
_reflns_number_gt                7189
_reflns_number_total             11168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201059d_si_001.cif
_cod_data_source_block           PCN-131'
_cod_original_cell_volume        6866(3)
_cod_database_code               4502887