<i>trans</i>-Dichloridotetrakis[1-(2-hydroxyethyl)-1<i>H</i>-tetrazole-κ<i>N</i>^4^]cobalt(II)
Lyakhov, Alexander S.; Mosalkova, Anastasiya P.; Degtyarik, Mikhail M.; Ivashkevich, Ludmila S.; Gaponik, Pavel N.; Acta Crystallographica Section E 65 (2009) m1397–m1398; doi:10.1107/S1600536809042263

data_2223718
_publ_section_title
<i>trans</i>-Dichloridotetrakis[1-(2-hydroxyethyl)-1<i>H</i>-tetrazole-\k<i>N</i>^4^]cobalt(II)
_journal_coeditor_code           DN2499
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1397
_journal_page_last               m1398
_journal_paper_doi               10.1107/S1600536809042263
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co Cl2 (C3 H6 N4 O)4]'
_chemical_formula_moiety         'C12 H24 Cl2 Co N16 O4'
_chemical_formula_sum            'C12 H24 Cl2 Co N16 O4'
_chemical_formula_weight         586.30
_chemical_melting_point          383
_chemical_name_systematic
;
<i>trans</i>-Dichloridotetrakis[1-(2-hydroxyethyl)-1<i>H</i>-tetrazole-
\k<i>N</i>^4^]cobalt(II)
;
_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                77.870(14)
_cell_angle_beta                 86.721(19)
_cell_angle_gamma                69.481(17)
_cell_formula_units_Z            2
_cell_length_a                   6.8971(19)
_cell_length_b                   9.4602(17)
_cell_length_c                   19.761(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      13.4
_cell_volume                     1180.4(5)
_computing_cell_refinement       'R3m Software (Nicolet, 1980)'
_computing_data_collection       'R3m Software (Nicolet, 1980)'
_computing_data_reduction        'OMNIBUS (Ga\/ldecka, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and
PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nicolet R3m four-circle diffractometer'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5904
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.8632
_exptl_absorpt_correction_T_min  0.7935
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0310P)^2^+0.9939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                3747
_reflns_number_total             5449
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2499.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2223718
_cod_database_fobs_code          2223718