Covalent self-assembly of a dimeric borazaaromatic macrocycle†
Comina, Paul J.; Philp, Douglas; Kariuki, Benson M.; Harris, Kenneth D. M.; Chemical Communications  (1999) 2279–; doi:10.1039/a906257b

data_7110677
_publ_section_title
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 Covalent self-assembly of a dimeric borazaaromatic macrocycle&#x2020;
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2279
_journal_paper_doi               10.1039/a906257b
_journal_year                    1999
_chemical_formula_sum            'C57.63 H52.63 B4 N4 O6'
_chemical_formula_weight         940.40
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.177(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.120(5)
_cell_length_b                   16.007(3)
_cell_length_c                   32.068(8)
_cell_measurement_temperature    296(2)
_cell_volume                     11066(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1738
_diffrn_reflns_av_sigmaI/netI    0.1562
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14279
_diffrn_reflns_theta_max         22.14
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             3955
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.938
_refine_ls_goodness_of_fit_obs   1.250
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         5759
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.980
_refine_ls_restrained_S_obs      1.247
_refine_ls_R_factor_all          0.1827
_refine_ls_R_factor_obs          0.1013
_refine_ls_shift/esd_max         0.575
_refine_ls_shift/esd_mean        0.039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1399P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2910
_refine_ls_wR_factor_obs         0.2386
_reflns_number_observed          2637
_reflns_number_total             5765
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            906257bsup1.cif
_cod_data_source_block           shelxl
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1399P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1399P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        11066.5(43)
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               7110677