Unprecedented bilayer topologies in 5- and 6-connected framework polymersElectronic supplementary information (ESI) available: synthesis, characterisation, additional views and crystallographic details. See http://www.rsc.org/suppdata/cc/b4/b407554d/
Hill, Robert J.; Long, De-Liang; Turvey, Mark S.; Blake, Alexander J.; Champness, Neil R.; Hubberstey, Peter; Wilson, Claire; Schr�der, Martin; Chemical Communications  (2004) 1792–1793; doi:10.1039/b407554d

data_7111375
_publ_section_title
;
 Unprecedented bilayer topologies in 5- and 6-connected framework
 polymersElectronic supplementary information (ESI) available: synthesis,
 characterisation, additional views and crystallographic details. See
 http://www.rsc.org/suppdata/cc/b4/b407554d/
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1792
_journal_page_last               1793
_journal_paper_doi               10.1039/b407554d
_journal_year                    2004
_chemical_formula_sum            'C86.7 H91.8 B2 La N5 O11.7'
_chemical_formula_weight         1551.58
_chemical_melting_point
'(C36 H41 La N5 O9), 2(C24 H20 B), 2.7(C H4 O)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier methods'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.946(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.269(7)
_cell_length_b                   17.698(3)
_cell_length_c                   18.718(3)
_cell_measurement_reflns_used    5614
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.9
_cell_volume                     15693(4)
_computing_cell_refinement       'SAINT (Bruker, 1999a)'
_computing_data_collection       'SMART version 5.054 (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC version 5.03 (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Bruker SMART CCD Area Detector'
_diffrn_measurement_method       \w
_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  0.045
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70902
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999b)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6461
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.68
_refine_diff_density_min         -0.65
_refine_diff_density_rms         0.10
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    'refined in riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         15221
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.105
_refine_ls_R_factor_gt           0.068
_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^)+(0.0982P)^2^+89.1026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.181
_refine_ls_wR_factor_ref         0.208
_reflns_number_gt                9822
_reflns_number_total             15221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b407554dsup1.cif
_cod_data_source_block           LANBBP
_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:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'placed geometrically' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        15693(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C86.70 H91.80 B2 La N5 O11.70'
_cod_database_code               7111375