Crystal structure of diaqua-bis(2,5-bis(2-pyridyl)-1,3,4-thiadiazole)- cobalt(II) diperchlorate 2,5-bis(2-pyridyl)-1,3,4-thiadiazole monosolvate dihydrate, [Co(H~2~O)~2~(C~12~H~8~N~4~S)~2~][ClO~4~]~2~ · C~12~H~8~N~4~S · 2H~2~O
Wan, X.-S.; Ning, A.-M.; Hou, S.-C.; Niu, C.-Y.; Kou, C.-H.; Dang, Y.-L.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 153–154; doi:

data_8102109
_publ_section_title
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Crystal structure of diaqua-bis(2,5-bis(2-pyridyl)-1,3,4-thiadiazole)-
cobalt(II) diperchlorate 2,5-bis(2-pyridyl)-1,3,4-thiadiazole monosolvate 
dihydrate, [Co(H~2~O)~2~(C~12~H~8~N~4~S)~2~][ClO~4~]~2~ 
&#x00B7; C~12~H~8~N~4~S &#x00B7; 2H~2~O
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              153
_journal_page_last               154
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural
'[Co(H2O)2(C12H8N4S)2][ClO4]2 &#x00B7; 2H2O &#x00B7; C12H8N4S'
_chemical_formula_sum            'C36 H32 Cl2 Co N12 O12 S3'
_chemical_formula_weight         1050.75
_chemical_name_systematic
;
diaqua-bis(2,5-bis(2-pyridyl)-1,3,4-thiadiazole)cobalt(II) diperchlorate 
dihydrate 2,5-bis(2-pyridyl)-1,3,4-thiadiazole monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.198(2)
_cell_angle_beta                 82.053(2)
_cell_angle_gamma                69.880(2)
_cell_formula_units_Z            1
_cell_length_a                   9.820(2)
_cell_length_b                   10.806(2)
_cell_length_c                   11.120(2)
_cell_measurement_reflns_used    3002
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1064.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7795
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.8967
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             537
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3805
_refine_ls_number_restraints     331
_refine_ls_restrained_S_all      1.899
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.1059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2726
_refine_ls_wR_factor_ref         0.2889
_reflns_number_gt                3009
_reflns_number_total             3805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1989.cff
_cod_data_source_block           c
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1064.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102109