<i>catena</i>-Diaquatris(α-furancarboxylato)lanthanum(III)
Li, Xia; Chen, Xue-An; Zhao, Ling; Chen, Ben-Ming; Acta Crystallographica Section C 53 (1997) 1015–1017; doi:10.1107/S0108270197004022

data_2006432
_publ_section_title
;
 <i>catena</i>-Diaquatris(\a-furancarboxylato)lanthanum(III)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1015
_journal_page_last               1017
_journal_paper_doi               10.1107/S0108270197004022
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[La (C5 H3 O3)3 (H2 O)2]'
_chemical_formula_moiety         'C15 H13 La O11'
_chemical_formula_sum            'C15 H13 La O11'
_chemical_formula_weight         508.16
_chemical_name_systematic
; Authors naming system:
catena-poly[{diaqua(furancarboxylato-O,O')lanthanum-bis-\m-furancarboxylato-
O, O':O;O:O,O'-diaqua(furancarboxylato-O,O')lanthanum}-\m-furancarboxylato-
O:O';O:O']
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.585(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3727(8)
_cell_length_b                   16.812(2)
_cell_length_c                   9.496(5)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.0
_cell_volume                     1654.3(9)
_diffrn_measurement_device       'Siemens P4 four-circle diffractometer'
_diffrn_measurement_method       \q--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            6169
_diffrn_reflns_theta_max         30.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.645
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XEMP; Siemens, 1991b)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.351
_refine_diff_density_min         -2.241
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_obs   1.149
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3843
_refine_ls_R_factor_obs          .0373
_refine_ls_shift/esd_max         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0606P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0997
_reflns_number_observed          3843
_reflns_number_total             4825
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1088.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0606P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0606P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1654.2(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006432