Transition metal complexes with pyrazole-derived ligands. XI. [Zn(μ-<i>L</i>)(H<i>L</i>)(OAc)]~2~ (H<i>L</i> is 4-acetyl-3-amino-5-methylpyrazole)
Tomić, Zoran D.; Jaćimović, Željko K.; Leovac, Vukadin M.; Češljević, Valeria I.; Acta Crystallographica Section C 56 (2000) 777–779; doi:10.1107/S0108270100004881

data_2011137
_publ_section_title
;
 Transition metal complexes with pyrazole-derived ligands. XI.
 [Zn(\m-<i>L</i>)(H<i>L</i>)(OAc)]~2~ (H<i>L</i> is
 4-acetyl-3-amino-5-methylpyrazole)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              777
_journal_page_last               779
_journal_paper_doi               10.1107/S0108270100004881
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Zn2 (C6 H8 N3 O)2 (C2 H3 O2)2 (C6 H9 N3 O)2]'
_chemical_formula_moiety         'C28 H40 N12 O8 Zn2'
_chemical_formula_sum            'C28 H40 N12 O8 Zn2'
_chemical_formula_weight         803.46
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                61.30(3)
_cell_angle_beta                 70.01(2)
_cell_angle_gamma                87.69(3)
_cell_formula_units_Z            1
_cell_length_a                   9.192(2)
_cell_length_b                   10.726(4)
_cell_length_c                   10.904(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.40
_cell_measurement_theta_min      11.70
_cell_volume                     876.1(5)
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1988)'
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 and PLATON99 (Speck, 1999)'
_computing_structure_refinement  'SHELXL97 (Scheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Scheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_av_sigmaI/netI    .0531
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3345
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        4.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             416
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          .22
_refine_diff_density_max         .61
_refine_diff_density_min         -.61
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0628P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .104
_refine_ls_wR_factor_ref         .098
_reflns_number_gt                2316
_reflns_number_total             2991
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1444.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0628P)^2^] 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^)+(0.0628P)^2^]
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        876.1(4)
_cod_database_code               2011137
_cod_database_fobs_code          2011137