Lanthanum Coordination Networks Based on Unusual Five-Connected Topologies
De-Liang Long; Alexander J. Blake; Neil R. Champness; Claire Wilson; Martin Schröder; Journal of the American Chemical Society 123 (2001) 3401–3402; doi:10.1021/ja0030461

data_4115470
_publ_section_title
;
 Lanthanum Coordination Networks Based on Unusual Five-Connected
 Topologies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3401
_journal_page_last               3402
_journal_paper_doi               10.1021/ja0030461
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety
'C40 H40 B La N5 O8 2+, 2(C24 H20 B -), 4.5(C H4 O)'
_chemical_formula_sum            'C92.5 H98 B3 La N5 O12.5'
_chemical_formula_weight         1651.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   48.422(7)
_cell_length_b                   21.958(3)
_cell_length_c                   15.814(2)
_cell_measurement_reflns_used    5572
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.30
_cell_volume                     16814(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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.128
_diffrn_reflns_av_sigmaI/netI    0.073
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            66979
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999b)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             6880
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.09
_refine_diff_density_min         -2.09
_refine_diff_density_rms         0.10
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    'refined in riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         10883
_refine_ls_number_restraints     1231
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.134
_refine_ls_R_factor_gt           0.081
_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^)+(0.0567P)^2^+135.15P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.164
_refine_ls_wR_factor_ref         0.192
_reflns_number_gt                6816
_reflns_number_total             12688
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja0030461_2.cif
_cod_data_source_block           LAPYBP
_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        16814(7)
_cod_database_code               4115470