Bis(ethylenediamine-<i>N</i>,<i>N</i>')(pyrimidine-2-carboxylato-<i>N</i>^1^,<i>O</i>)cobalt(III) bis(trifluoromethanesulfonate) dihydrate
Antolić, Snježana; Kojić-Prodić, Biserka; Lovrić, Jasna; Acta Crystallographica Section C 56 (2000) e51–e52; doi:10.1107/S0108270100000561

data_2010661
_publ_section_title
;Bis(ethylenediamine-<i>N</i>,<i>N</i>')(pyrimidine-2-carboxylato-<i>N</i>^1^,<i>O</i>)cobalt(III)
 bis(trifluoromethanesulfonate) dihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e51
_journal_page_last               e52
_journal_paper_doi               10.1107/S0108270100000561
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Co (C5 H3 N2 O2) (C2 H8 N2)2] (C F3 O3 S)2, 2H2 O'
_chemical_formula_moiety         'C9 H19 Co N6 O2, (C F3 O3 S)2, 2 H2 O'
_chemical_formula_sum            'C11 H23 Co F6 N6 O10 S2'
_chemical_formula_weight         636.42
_chemical_name_systematic
;
 bis(ethylenediamine)pyrimidinyl-2-carboxylato
 Co(3+) trifluoromethanesulfonate dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.400(10)
_cell_angle_beta                 81.980(10)
_cell_angle_gamma                74.610(10)
_cell_formula_units_Z            2
_cell_length_a                   6.4976(4)
_cell_length_b                   12.7290(10)
_cell_length_c                   14.7410(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      20
_cell_volume                     1123.81(16)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997b)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .030
_diffrn_reflns_av_sigmaI/netI    .0667
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7328
_diffrn_reflns_theta_full        30.40
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        .7
_diffrn_standards_interval_count 87
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  .899
_exptl_absorpt_correction_T_min  .817
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(PLATON97; Spek, 1997a)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             648
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .10
_refine_diff_density_max         .63
_refine_diff_density_min         -.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .949
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .949
_refine_ls_R_factor_all          .0815
_refine_ls_R_factor_gt           .0370
_refine_ls_shift/su_max          .014
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0450P)^2^+1.1493P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0989
_reflns_number_gt                4867
_reflns_number_total             6780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0203.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0450P)^2^+1.1493P] 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^)+(0.0450P)^2^+1.1493P] 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        1123.8(2)
_cod_database_code               2010661
_cod_database_fobs_code          2010661