Epimer B of Tetraphenylarsonium (Mercaptoacetylalanylglycylglycinato-<i>N</i>,<i>N</i>',<i>N</i>'',<i>S</i>)oxotechnetate(V) (^99^Tc) Chloroform Solvate
Blaton, N. M.; Bormans, G.; Peeters, O. M.; Verbruggen, A.; Acta Crystallographica Section C 53 (1997) 449–451; doi:10.1107/S0108270196014874

data_2006073
_publ_section_title
;Epimer B of Tetraphenylarsonium
 (Mercaptoacetylalanylglycylglycinato-<i>N</i>,<i>N</i>',<i>N</i>'',<i>S</i>)oxotechnetate(V)
 (^99^Tc) Chloroform Solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              449
_journal_page_last               451
_journal_paper_doi               10.1107/S0108270196014874
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'(C24 H20 As1) [Tc O (C9 H11 N3 O5 S)] , C H Cl3'
_chemical_formula_moiety
'C24 H20 As1 1+, C9 H11 N3 O6 S1 Tc1 1-, C1 H1 Cl3'
_chemical_formula_sum            'C34 H32 As Cl3 N3 O6 S Tc'
_chemical_formula_weight         890.89
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 93.87(4)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4
_cell_length_a                   9.484(5)
_cell_length_b                   10.949(7)
_cell_length_c                   35.744(20)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     3703(4)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 1994)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe STADI4 four-circle diffractometer'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            13660
_diffrn_reflns_reduction_process
;
.....
;
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type
;
empirical via \y scans (EMPIR; Stoe & Cie, 1988)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      1.5
_exptl_crystal_density_method    'flotation in aqueous CdCl~2~ solution'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         .78
_refine_diff_density_min         -.52
_refine_ls_extinction_coef       0.0000(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.006
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6452
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          .1437
_refine_ls_R_factor_obs          .0489
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0632P)^2^]  where P = (Fo^2^ + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1935
_refine_ls_wR_factor_obs         .1317
_reflns_number_observed          3391
_reflns_number_total             6491
_reflns_observed_criterion       '> 2 sigma(I)'
_cod_data_source_file            na1260.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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 'Monoclinic ' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w = 1/[\s^2^(Fo^2^) + (0.0632P)^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^) +
(0.0632P)^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        3703.(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C34 H32 As1 Cl3 N3 O6 S1 Tc1'
_cod_database_code               2006073