Boron-nitrogen macrocycles: a new generation of calix[3]arenes.
Barba, Victor; Höpfl, Herbert; Farfán, Norberto; Santillan, Rosa; Beltran, Hiram I; Zamudio-Rivera, Luis S; Chemical communications (Cambridge, England)  (2004) 2834–2835; doi:10.1039/b410148k

data_7102737
_publ_section_title
;
 Boron-nitrogen macrocycles: a new generation of calix[3]arenes.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2834
_journal_page_last               2835
_journal_paper_doi               10.1039/b410148k
_journal_year                    2004
_chemical_formula_sum            'C69 H90 B3 N3 O8'
_chemical_formula_weight         1121.87
_chemical_melting_point          583.15
_chemical_name_common
;
Trimethoxy-(tris-(mu-(3-phenyl-kC)imine-kN)methyl-2-(3,5-di-
tert-butyl)phenolate-kO)triboro'
;
_chemical_name_systematic
;
Trimethoxy-[tris-[mu-(3-phenyl-kC)imine-kN]methyl-2-(3,5-di-tert-
butyl)phenolate-kO)triboro'

;
_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                79.863(3)
_cell_angle_beta                 79.457(3)
_cell_angle_gamma                65.716(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7903(18)
_cell_length_b                   13.840(2)
_cell_length_c                   23.415(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3402.3(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0812
_diffrn_reflns_av_sigmaI/netI    0.2010
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13387
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .22
_refine_diff_density_max         0.833
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         8502
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.2059
_refine_ls_R_factor_gt           0.1286
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.1016P)^2^+6.2144P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2706
_refine_ls_wR_factor_ref         0.3146
_reflns_number_gt                4534
_reflns_number_total             8502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b410148k.txt
_cod_data_source_block           complex_1b
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '310 C' was changed to '583.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102737