Bis[4-(4-methoxyphenyl)-4<i>H</i>-1,2,4-triazole-κ<i>N</i>^1^]bis(thiocyanato-κ<i>N</i>)zinc(II)
Zuo, Ya; Acta Crystallographica Section E 64 (2008) m609–; doi:10.1107/S1600536808008325

data_2218244
_publ_section_title
Bis[4-(4-methoxyphenyl)-4<i>H</i>-1,2,4-triazole-\k<i>N</i>^1^]bis(thiocyanato-\k<i>N</i>)zinc(II)
_journal_coeditor_code           SI2077
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m609
_journal_paper_doi               10.1107/S1600536808008325
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (N C S)2 (C9 H9 N3 O)2]'
_chemical_formula_moiety         'C20 H18 N8 O2 S2 Zn'
_chemical_formula_sum            'C20 H18 N8 O2 S2 Zn'
_chemical_formula_weight         531.91
_chemical_name_systematic
;
Bis[4-(4-methoxyphenyl)-4H-1,2,4-triazole-\kN^1^]bis(thiocyanato-\kN)zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.726(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.812(3)
_cell_length_b                   17.111(6)
_cell_length_c                   18.201(6)
_cell_measurement_reflns_used    713
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.12
_cell_measurement_theta_min      2.64
_cell_volume                     2398.0(15)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \O scans'
_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  0.1210
_diffrn_reflns_av_sigmaI/netI    0.1659
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13731
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1901
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                2127
_reflns_number_total             4932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2077.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218244
_cod_database_fobs_code          2218244