Isomorphous compounds [Nd(TDTD)~1.5~(pic)~3~] and [Er(TDTD)~1.5~(pic)~3~] (pic = picrate, TDTD = <i>trans</i>-1,4-dithiane <i>S</i>,<i>S</i>'-dioxide)
Ayala, J.D.; Vicentini, G.; Del Pra, A.; Bombieri, G.; Acta Crystallographica Section C 50 (1994) 1458–1461; doi:10.1107/S010827019301340X

data_2010059
_publ_section_title
;
 Isomorphous compounds [Nd(TDTD)~1.5~(pic)~3~] and
 [Er(TDTD)~1.5~(pic)~3~] (pic = picrate, TDTD =
 <i>trans</i>-1,4-dithiane <i>S</i>,<i>S</i>'-dioxide)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1458
_journal_page_last               1461
_journal_paper_doi               10.1107/S010827019301340X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C24 H18 Er1 N9 O24 S3'
_chemical_formula_sum            'C24 H18 Er N9 O24 S3'
_chemical_formula_weight         1079.91
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 111.11(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.735(5)
_cell_length_b                   16.967(4)
_cell_length_c                   17.354(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     3498.1(17)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5153
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.7702
_exptl_absorpt_correction_type   'empirical, \y-scan'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.05
_exptl_crystal_description       'irregular prism'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.04
_refine_diff_density_min         -1.02
_refine_ls_goodness_of_fit_obs   1.84
_refine_ls_number_parameters     550
_refine_ls_number_reflns         4235
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.001468(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          4235
_reflns_number_total             4694
_reflns_observed_criterion       I~net~>=2.5\s(I~net~)
_cod_data_source_file            na1059.cif
_cod_data_source_block           structure_2_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(F~o~)+0.001468(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 = 1/[\s^2^(F~o~)+0.001468(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3498(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H18 Er1 N9 O24 S3'
_cod_database_code               2010059