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_4115469
_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
'(C110 H120 Cl3 La4 N20 O30), (Cl), 8(C24 H20 B), 22(C H4 O)'
_chemical_formula_sum            'C324 H368 B8 Cl4 La4 N20 O52'
_chemical_formula_weight         6158.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 91.947(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.134(3)
_cell_length_b                   47.621(8)
_cell_length_c                   22.431(4)
_cell_measurement_reflns_used    8088
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.75
_cell_measurement_theta_min      2.63
_cell_volume                     16157(5)
_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 0.865
_diffrn_measured_fraction_theta_max 0.865
_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  0.063
_diffrn_reflns_av_sigmaI/netI    0.093
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            97920
_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999b)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       plate
_exptl_crystal_F_000             6408
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.01
_refine_diff_density_min         -2.57
_refine_diff_density_rms         0.15
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.582(13)
_refine_ls_extinction_coef       0.00021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    'refined in riding model'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1588
_refine_ls_number_reflns         48476
_refine_ls_number_restraints     15360
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.111
_refine_ls_R_factor_gt           0.091
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0944P)^2^+111.4106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.220
_refine_ls_wR_factor_ref         0.230
_reflns_number_gt                38617
_reflns_number_total             48476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0030461_1.cif
_cod_data_source_block           LABPOB
_cod_depositor_comments
;
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        16156(8)
_cod_database_code               4115469