<i>catena</i>-Poly[[bis(dicyanamido-κ<i>N</i>^1^)cobalt(II)]bis{μ-1,2-bis[(1,2,4-triazol-1-yl)methyl]benzene-κ^2^<i>N</i>^4^:<i>N</i>^4'^}]
Zhang, Jixia; Shen, Xiaoping; Acta Crystallographica Section E 70 (2014) m244–; doi:10.1107/S1600536814012331

data_2239629
_publ_section_title
;
 <i>catena</i>-Poly[[bis(dicyanamido-\k<i>N</i>^1^)cobalt(II)]bis{\m-1,2-bis[(1,2,4-triazol-1-yl)methyl]benzene-\k^2^<i>N</i>^4^:<i>N</i>^4'^}]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m244
_journal_paper_doi               10.1107/S1600536814012331
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co (C2 N3)2 (C12 H12 N6)2]'
_chemical_formula_moiety         'C28 H24 Co N18'
_chemical_formula_sum            'C28 H24 Co N18'
_chemical_formula_weight         671.58
_chemical_name_systematic
<i>catena</i>-Poly[[bis(dicyanamido-\k<i>N</i>^1^)cobalt(II)]bis{\m-1,2-bis[(1,2,4-triazol-1-yl)methyl]benzene-\k^2^<i>N</i>^4^:<i>N</i>^4'^}]
_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                93.984(7)
_cell_angle_beta                 95.015(7)
_cell_angle_gamma                97.587(7)
_cell_formula_units_Z            1
_cell_length_a                   8.517(2)
_cell_length_b                   9.092(2)
_cell_length_c                   9.622(3)
_cell_measurement_reflns_used    2443
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0677
_cell_volume                     733.3(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7244
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.8934
_exptl_absorpt_correction_T_min  0.8310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             345
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0447P)^2^+0.3399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                2118
_reflns_number_total             2658
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5127sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        733.2(3)
_cod_database_code               2239629
_cod_database_fobs_code          2239629