<i>catena</i>-Poly[[[diaqualanthanum(III)]-tetrakis[μ-<i>N</i>-(4-acetamidophenylsulfonyl)glycinato]-[diaqualanthanum(III)]-bis[μ-<i>N</i>-(4-acetamidophenylsulfonyl)glycinato]] 4,4'-bipyridine disolvate tetradecahydrate]
Wang, Jian-Ge; Qin, Jian-Hua; Acta Crystallographica Section E 64 (2008) m1364–m1365; doi:10.1107/S1600536808031450

data_2219989
_publ_section_title
;<i>catena</i>-Poly[[[diaqualanthanum(III)]-tetrakis[\m-<i>N</i>-(4-acetamidophenylsulfonyl)glycinato]-[diaqualanthanum(III)]-bis[\m-<i>N</i>-(4-acetamidophenylsulfonyl)glycinato]]
 4,4'-bipyridine disolvate tetradecahydrate]
;
_journal_coeditor_code           SI2111
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1364
_journal_page_last               m1365
_journal_paper_doi               10.1107/S1600536808031450
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[La2  (C10 H11 N2 O5 S)6 (H2 O)4], 2C10 H8 N2, 14H2 O'
_chemical_formula_moiety
'C60 H74 La2 N12 O34 S6, 2(C10 H8 N2), 14(H2 O)'
_chemical_formula_sum            'C80 H118 La2 N16 O48 S6'
_chemical_formula_weight         2542.08
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaqualanthanum(III)]-tetrakis[\m-<i>N</i>-(4-
acetamidophenylsulfonyl)glycinato]-[diaqualanthanum(III)]-bis[\m-<i>N</i>-
(4-acetamidophenylsulfonyl)glycinato]] 4,4'-bipyridine disolvate
tetradecahydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.9710(10)
_cell_angle_beta                 105.7580(10)
_cell_angle_gamma                93.6920(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6379(8)
_cell_length_b                   16.9589(13)
_cell_length_c                   17.6005(14)
_cell_measurement_reflns_used    6389
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.45
_cell_volume                     2707.9(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20875
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.9249
_exptl_absorpt_correction_T_min  0.7903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.7554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                8632
_reflns_number_total             10013
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2111.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2219989
_cod_database_fobs_code          2219989