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_2010058
_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 N9 Nd1 O24 S3'
_chemical_formula_sum            'C24 H18 N9 Nd O24 S3'
_chemical_formula_weight         1056.89
_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                 110.36(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.793(4)
_cell_length_b                   17.292(2)
_cell_length_c                   17.244(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     3576.3(15)
_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  0.020
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            7726
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  0.9946
_exptl_absorpt_correction_T_min  0.8250
_exptl_absorpt_correction_type   'empirical, \y-scan'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.96
_exptl_crystal_description       'irregular prism'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.92
_refine_ls_goodness_of_fit_obs   1.22
_refine_ls_number_parameters     497
_refine_ls_number_reflns         4102
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.001045(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          4102
_reflns_number_total             5604
_reflns_observed_criterion       I~net~>=2.5\s(I~net~)
_cod_data_source_file            na1059.cif
_cod_data_source_block           structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) +
0.001045(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~) + 0.001045(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3576(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H18 N9 Nd1 O24 S3'
_cod_database_code               2010058