Tetrakis(μ-2,3-dimethoxybenzoato)bis[(2,2'-bipyridine)(2,3-dimethoxybenzoato)lanthanum(III)]
Zou, Ying-Quan; Li, Xia; Li, Yan; Hu, Huai-Ming; Acta Crystallographica Section C 57 (2001) 1048–1050; doi:10.1107/S0108270101009337

data_2012216
_publ_section_title
Tetrakis(\m-2,3-dimethoxybenzoato)bis[(2,2'-bipyridine)(2,3-dimethoxybenzoato)lanthanum(III)]
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1048
_journal_page_last               1050
_journal_paper_doi               10.1107/S0108270101009337
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[La2 (C10 H8 N2)2 (C9 H9 O4)6]'
_chemical_formula_moiety         'C74 H70 La2 N4 O24'
_chemical_formula_sum            'C74 H70 La2 N4 O24'
_chemical_formula_weight         1677.16
_chemical_name_systematic
;
tetrakis(\m-2,3-dimethoxybenzoato)-\k^4^O:O';\k^6^O,O':O'-
bis[(2,2'-bipyridine-N,N')(2,3-dimethoxybenzoato-O,O')lanthanum(III)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.785(7)
_cell_angle_beta                 83.551(5)
_cell_angle_gamma                72.854(8)
_cell_formula_units_Z            1
_cell_length_a                   11.0203(11)
_cell_length_b                   12.2390(13)
_cell_length_c                   15.3540(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      5
_cell_volume                     1818.6(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .972
_diffrn_measured_fraction_theta_max .972
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .016
_diffrn_reflns_av_sigmaI/netI    .018
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7311
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  .707
_exptl_absorpt_correction_T_min  .521
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .28
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          .037
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0687P)^2^+0.353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .091
_reflns_number_gt                5830
_reflns_number_total             6235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1525.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.

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (84 times).

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.

'_geom_bond_publ_flag' value 'No' changed to 'no'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (84
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (185 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012216
_cod_database_fobs_code          2012216