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_7111376
_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_moiety
'(C40 H32 La N8 O8 3+), 3(Cl O4 -), (C6 H5 Cl), (C H4 O)'
_chemical_formula_sum            'C47 H41 Cl4 La N8 O21'
_chemical_formula_weight         1334.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier methods'
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.664(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.6846(8)
_cell_length_b                   19.8749(9)
_cell_length_c                   32.669(2)
_cell_measurement_reflns_used    19023
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.8
_cell_volume                     10646.1(10)
_computing_cell_refinement       'SAINT version 6.02a (Bruker, 2001)'
_computing_data_collection       'SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC version 6.12 (Bruker, 2001)'
_computing_publication_material
'enCIFer (Allen et al., 2004; PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.118
_diffrn_reflns_av_sigmaI/netI    0.065
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            94959
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  1.310
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(XABS2; Parkin et al., 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.00
_refine_diff_density_rms         0.14
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1496
_refine_ls_number_reflns         20663
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.111P)^2^+6.01] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.175
_refine_ls_wR_factor_ref         0.194
_reflns_number_gt                13084
_reflns_number_total             20663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b407554dsup1.cif
_cod_data_source_block           LACLBZ
_cod_depositor_comments
;
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        10646(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7111376