Metal‒organic coordination frameworks assembled with the long flexible ligand 4,4′-bis(imidazol-1-ylmethyl)biphenyl
Carlucci, Lucia; Ciani, Gianfranco; Maggini, Simona; Proserpio, Davide M.; CrystEngComm 10 (2008) 1191–; doi:10.1039/b803815e

data_7202096
_publ_section_title
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 Metal--organic coordination frameworks assembled with the long
 flexible ligand 4,4&#x2032;-bis(imidazol-1-ylmethyl)biphenyl
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_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1191
_journal_paper_doi               10.1039/b803815e
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C80 H72 N16 O8 S2 Zn2'
_chemical_formula_weight         1580.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.453(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.862(5)
_cell_length_b                   16.693(6)
_cell_length_c                   34.116(12)
_cell_measurement_reflns_used    2306
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      2
_cell_volume                     8410(5)
_computing_molecular_graphics    TOPOS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega-scan
_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  0.2210
_diffrn_reflns_av_sigmaI/netI    0.2947
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            106415
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.42
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6564
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.719
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         21768
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      0.723
_refine_ls_R_factor_all          0.3186
_refine_ls_R_factor_obs          0.0993
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1515P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3126
_refine_ls_wR_factor_obs         0.2438
_reflns_number_observed          4309
_reflns_number_total             21768
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b803815e.txt
_cod_data_source_block           9_Lu673_[Zn(bimb)3(SO4)2](bimb)
_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 
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_cod_original_cell_volume        8411(5)
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7202096