Yttrium(III) and lanthanum(III) complexes of a 15-membered macrocycle with three pendant carboxymethyl groups
Inoue, M.B.; Inoue, M.; Fernando, Q.; Acta Crystallographica Section C 50 (1994) 1037–1040; doi:10.1107/S0108270193011151

data_2009842
_publ_section_title
;
 Yttrium(III) and lanthanum(III) complexes of a 15-membered macrocycle
 with three pendant carboxymethyl groups
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1037
_journal_page_last               1040
_journal_paper_doi               10.1107/S0108270193011151
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C32 H48 La2 N10 O16,16(H2 O)'
_chemical_formula_sum            'C32 H80 La2 N10 O32'
_chemical_formula_weight         1394.86
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2590(10)
_cell_length_b                   19.1810(10)
_cell_length_c                   15.7380(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292.0(10)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      6
_cell_volume                     5511.9(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5385
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -3.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.63
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   'empirical \y scan'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.39(6)
_refine_diff_density_min         -0.11(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.32
_refine_ls_hydrogen_treatment    'noref, included as riding atoms'
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3790
_refine_ls_R_factor_obs          0.022
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          3790
_reflns_number_total             4840
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            br1049.cif
_cod_data_source_block           br1049_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5511.9(6)
_cod_original_formula_sum        'C32 H80 N10 O32 La2'
_cod_database_code               2009842