(2,2'-Bipyridine-κ^2^<i>N</i>)bis[<i>N</i>-(2-pyridyl-κ<i>N</i>)-<i>p</i>-toluenesulfonamido-κ<i>N</i>]zinc(II)
Cabaleiro, Santiago; Castro, Jesús; Romero, Jaime; García-Vázquez, José A.; Sousa, Antonio; Acta Crystallographica Section C 56 (2000) 293–295; doi:10.1107/S010827019901536X

data_2010728
_publ_section_title
(2,2'-Bipyridine-\k^2^<i>N</i>)bis[<i>N</i>-(2-pyridyl-\k<i>N</i>)-<i>p</i>-toluenesulfonamido-\k<i>N</i>]zinc(II)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              293
_journal_page_last               295
_journal_paper_doi               10.1107/S010827019901536X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Zn (C12 H11 N2 O2 S)2 (C10 H8 N2 )]'
_chemical_formula_moiety         'C34 H30 N6 O4 S2 Zn'
_chemical_formula_sum            'C34 H30 N6 O4 S2 Zn'
_chemical_formula_weight         716.13
_chemical_name_systematic
;
 2,2'-bipyridine  bis{[(4-methylphenyl)
sulfonyl]-2-pyridyl-amide}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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.114(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8157(7)
_cell_length_b                   21.6466(6)
_cell_length_c                   14.354(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.2
_cell_measurement_theta_min      19.1
_cell_volume                     3347.2(5)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4-Express  (Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .973
_diffrn_measured_fraction_theta_max .973
_diffrn_measurement_device_type  'CAD4 Enraf Nonius'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0386
_diffrn_reflns_av_sigmaI/netI    .0528
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7357
_diffrn_reflns_theta_full        75.93
_diffrn_reflns_theta_max         75.93
_diffrn_reflns_theta_min         3.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_T_max  .679
_exptl_absorpt_correction_T_min  .610
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
 (North et al., 1968) and PLATON (Spek, 1998)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .483
_refine_diff_density_min         -.380
_refine_ls_extinction_coef       .00124(11)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          .0946
_refine_ls_R_factor_gt           .0443
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.9056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1365
_reflns_number_gt                4479
_reflns_number_total             6986
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1373.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.9056P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.9056P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3347.3(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010728
_cod_database_fobs_code          2010728