Organogel based on β-diketone-boron difluoride without alkyl chain and H-bonding unit directed by optimally balanced π-π interaction.
Zhang, Xiaofei; Lu, Ran; Jia, Junhui; Liu, Xingliang; Xue, Pengchong; Xu, Defang; Zhou, Huipeng; Chemical communications (Cambridge, England) 46 (2010) 8419–8421; doi:10.1039/c0cc03448g

data_7112939
_publ_section_title
;
 Organogel based on \b-diketone-boron difluoride without alkyl chain and
 H-bonding unit directed by optimally balanced \p-\p interaction.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8419
_journal_page_last               8421
_journal_paper_doi               10.1039/c0cc03448g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C48 H34 B2 F4 N2 O4, C H Cl3'
_chemical_formula_sum            'C49 H35 B2 Cl3 F4 N2 O4'
_chemical_formula_weight         919.76
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.16(3)
_cell_angle_beta                 85.78(3)
_cell_angle_gamma                88.08(3)
_cell_formula_units_Z            2
_cell_length_a                   12.605(3)
_cell_length_b                   13.784(3)
_cell_length_c                   14.618(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2334.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14709
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.109
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.009(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.731
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         6562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.731
_refine_ls_R_factor_all          0.2266
_refine_ls_R_factor_gt           0.1712
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4550
_refine_ls_wR_factor_ref         0.4876
_reflns_number_gt                3598
_reflns_number_total             6562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc03448g.txt
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2334.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7112939