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_7202087
_publ_section_title
;
 Metal--organic coordination frameworks assembled with the long
 flexible ligand 4,4&#x2032;-bis(imidazol-1-ylmethyl)biphenyl
;
_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            'C20 H19 F6 N4 P'
_chemical_formula_weight         460.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.506(2)
_cell_angle_beta                 75.031(3)
_cell_angle_gamma                88.204(3)
_cell_formula_units_Z            4
_cell_length_a                   9.459(2)
_cell_length_b                   14.670(3)
_cell_length_c                   15.634(3)
_cell_measurement_reflns_used    2514
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      2
_cell_volume                     2027.8(7)
_computing_molecular_graphics    TOPOS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.909
_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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.1012
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24236
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_obs          0.0727
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1142P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2447
_refine_ls_wR_factor_obs         0.1873
_reflns_number_observed          4516
_reflns_number_total             10081
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b803815e.txt
_cod_data_source_block           lu746_BimbH.PF6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      'P-1 '
_cod_database_code               7202087