Diaquabis(dicyanamido)bis[4-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ<i>N</i>^1^]cobalt(II)
Yu-Hong Ma; Pi-Zhuang Ma; Huan-Qin Zhu; Chang-Cheng Liu; Acta Crystallographica Section E 62 (2006) m1479–m1481; doi:10.1107/S1600536806020459

data_2209591
_publ_section_title
Diaquabis(dicyanamido)bis[4-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-\k<i>N</i>^1^]cobalt(II)
_journal_coeditor_code           LH2085
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1479
_journal_page_last               m1481
_journal_paper_doi               10.1107/S1600536806020459
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C2 N3)2 (C7 H6 N4)2 (H2 O)2]'
_chemical_formula_moiety         'C18 H16 Co N14 O2'
_chemical_formula_sum            'C18 H16 Co N14 O2'
_chemical_formula_weight         519.38
_chemical_name_systematic
;
Diaquabis(dicyanamido)bis[4-(2-pyridyl)-4H-1,2,4-triazole-\kN^1^]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'
_cell_angle_alpha                89.794(5)
_cell_angle_beta                 88.512(5)
_cell_angle_gamma                85.991(5)
_cell_formula_units_Z            1
_cell_length_a                   5.8684(17)
_cell_length_b                   7.661(2)
_cell_length_c                   11.716(4)
_cell_measurement_reflns_used    973
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      3.19
_cell_volume                     525.3(3)
_computing_cell_refinement       'SAINT-NT (Bruker, 1998)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1998)'
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 25.03
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2180
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             265
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0298P)^2^+0.2298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                1693
_reflns_number_total             1830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2085.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P-1 '
_cod_original_formula_sum        'C18 H16 Co N14 O2 '
_cod_database_code               2209591
_cod_database_fobs_code          2209591