Bis[3-(<i>o</i>-methoxyphenyl)-1-methyltriazene 1-oxidato-<i>O</i>,<i>N</i>^3^,<i>O</i>']zinc(II)
Mukherjee, Alok K.; Samanta, Chitra; Mukherjee, Monika; Helliwell, M.; Acta Crystallographica Section C 56 (2000) 952–954; doi:10.1107/S0108270100008003

data_2011276
_publ_section_title
;
 Bis[3-(<i>o</i>-methoxyphenyl)-1-methyltriazene
 1-oxidato-<i>O</i>,<i>N</i>^3^,<i>O</i>']zinc(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              952
_journal_page_last               954
_journal_paper_doi               10.1107/S0108270100008003
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Zn (C8 H10 N3 O2)2]'
_chemical_formula_moiety         'C16 H20 N6 O4 Zn'
_chemical_formula_sum            'C16 H20 N6 O4 Zn'
_chemical_formula_weight         425.75
_chemical_name_common
;
Bis[3-(o-methoxyphenyl)-1-methyltriazene 1-oxide(1-)-O,N^3^,O']zinc(II)
;
_chemical_name_systematic
;
Bis[3-(o-methoxyphenyl)-1-methyltriazene 1-oxide(1-)-O,N^3^,O']zinc(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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.970(10)
_cell_angle_beta                 110.030(10)
_cell_angle_gamma                86.840(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8530(10)
_cell_length_b                   11.5470(10)
_cell_length_c                   7.8210(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.3
_cell_measurement_theta_min      34.5
_cell_volume                     913.94(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  'SHELXL97 and PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .928
_diffrn_measured_fraction_theta_max .928
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .036
_diffrn_reflns_av_sigmaI/netI    .0198
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3819
_diffrn_reflns_theta_full        78.02
_diffrn_reflns_theta_max         78.02
_diffrn_reflns_theta_min         3.86
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.187
_exptl_absorpt_correction_T_max  .718
_exptl_absorpt_correction_T_min  .605
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .15
_refine_diff_density_max         .59
_refine_diff_density_min         -.36
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .966
_refine_ls_R_factor_all          .048
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0838P)^2^+0.3895P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .122
_reflns_number_gt                3194
_reflns_number_total             3622
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1370.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        913.9(2)
_cod_database_code               2011276
_cod_database_fobs_code          2011276