Crystal structure of [2-({4-[2,6-bis(pyridin-2-yl)pyridin-4-yl]phenyl}(methyl)amino)ethanol-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']bis(thiocyanato-κ<i>N</i>)zinc <i>N</i>,<i>N</i>-dimethylformamide monosolvate
Wang, Shi-Chao; Pan, Rou-Chen; Song, Wan-Ying; Li, Sheng-Li; Acta Crystallographica Section E 70 (2014) m347–m348; doi:10.1107/S1600536814019527

data_2239966
_publ_section_title
;
 Crystal structure of
 [2-({4-[2,6-bis(pyridin-2-yl)pyridin-4-yl]phenyl}(methyl)amino)ethanol-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']bis(thiocyanato-\k<i>N</i>)zinc
 <i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m347
_journal_page_last               m348
_journal_paper_doi               10.1107/S1600536814019527
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn (N C S)2 (C24 H22 N4 O)], C3 H7 N O'
_chemical_formula_moiety         'C26 H22 N6 O S2 Zn, C3 H7 N O'
_chemical_formula_sum            'C29 H29 N7 O2 S2 Zn'
_chemical_formula_weight         637.08
_chemical_name_systematic
;[2-({4-[2,6-Bis(pyridin-2-yl)pyridin-4-yl]phenyl}(methyl)amino)ethanol-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']bis(thiocyanato-\k<i>N</i>)zinc
<i>N</i>,<i>N</i>-dimethylformamide 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                115.656(5)
_cell_angle_beta                 94.646(5)
_cell_angle_gamma                91.621(5)
_cell_formula_units_Z            2
_cell_length_a                   9.565(5)
_cell_length_b                   12.969(5)
_cell_length_c                   13.652(5)
_cell_measurement_reflns_used    2689
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.76
_cell_measurement_theta_min      2.57
_cell_volume                     1517.7(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10881
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.8273
_exptl_absorpt_correction_T_min  0.7565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.723
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0928P)^2^+1.3834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                3729
_reflns_number_total             5293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5817sup1.cf
_cod_data_source_block           I
_cod_database_code               2239966
_cod_database_fobs_code          2239966