Anion-responsive covalently linked and metal-ridged oligomers
Hiromitsu Maeda; Kanako Kitaguchi; Yohei Haketa; Chem.Commun. 47 (2011) 9342–; doi:10.1039/c1cc12822a

data_7106765
_publ_section_title
;
 Anion-responsive covalently linked and metal-ridged oligomers
;
_journal_name_full               Chem.Commun.
_journal_page_first              9342
_journal_paper_doi               10.1039/c1cc12822a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C54 H56 B2 F4 N4 O4'
_chemical_formula_weight         922.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.025(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.692(5)
_cell_length_b                   23.863(4)
_cell_length_c                   16.660(3)
_cell_measurement_reflns_used    158
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      3
_cell_volume                     11788(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.1129
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60126
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_correction_T_min  0.9642
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1261
_refine_ls_number_reflns         20747
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0663
_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^)+(0.0984P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                11132
_reflns_number_total             20747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12822a.txt
_cod_data_source_block           90206ma
_cod_original_cell_volume        11787(4)
_cod_original_sg_symbol_H-M      'P 21 /c'
_cod_database_code               7106765