Metal‒organic frameworks constructed from mixed-ligand 1,2,3,4-tetra-(4-pyridyl)-butane and benzene-polycarboxylate acids: syntheses, structures and physical properties
Lin, Jian-Guo; Zang, Shuang-Quan; Tian, Zhen-Fang; Li, Yi-Zhi; Xu, Yan-Yan; Zhu, Hui-Zhen; Meng, Qing-Jin; CrystEngComm 9 (2007) 915–; doi:10.1039/b708389k

data_7203014
_publ_section_title
;
 Metal--organic frameworks constructed from mixed-ligand
 1,2,3,4-tetra-(4-pyridyl)-butane and benzene-polycarboxylate acids:
 syntheses, structures and physical properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              915
_journal_paper_doi               10.1039/b708389k
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety
'C42 H32 N4 O14 Zn3, 1.2(H2 O), 2(H0.80 O0.40)'
_chemical_formula_sum            'C42 H36 N4 O16 Zn3'
_chemical_formula_weight         1048.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 118.826(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.896(2)
_cell_length_b                   11.0511(9)
_cell_length_c                   17.3434(15)
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      19.554
_cell_measurement_theta_min      2.676
_cell_volume                     4348.3(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11498
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS: Bruker, 2000)'
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0550
_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^)+(0.07P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                3062
_reflns_number_total             4232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708389k.txt
_cod_data_source_block           c2c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4348.4(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7203014