Transition metal complexes with pyrazole-derived ligands. X. [Zn(CH~3~COO)~2~<i>L</i>~2~]^.^2MeOH (<i>L</i> = 3-amino-5-phenylpyrazole)
Jaćimović, Zeljko K.; Tomić, Zoran D.; Bogdanović, Goran A.; Ivegeš, Erika Z.; Leovac, Vukadin M.; Acta Crystallographica Section C 55 (1999) 1769–1771; doi:10.1107/S0108270199010331

data_2009143
_publ_section_title
;
 Transition metal complexes with pyrazole-derived ligands. X.
 [Zn(CH~3~COO)~2~<i>L</i>~2~]^.^2MeOH (<i>L</i> =
 3-amino-5-phenylpyrazole)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1769
_journal_page_last               1771
_journal_paper_doi               10.1107/S0108270199010331
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Zn (C9 H9 N3 )2 (C2 H3 O2 )2], 2CH4 O'
_chemical_formula_moiety         'C22 H24 N6 O4 Zn, 2CH4 O'
_chemical_formula_sum            'C24 H32 N6 O6 Zn'
_chemical_formula_weight         565.93
_chemical_name_systematic
' Diacetato-bis(3-amino-5-phenylpyrazole)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'
_cell_angle_alpha                93.06(2)
_cell_angle_beta                 98.17(3)
_cell_angle_gamma                98.23(2)
_cell_formula_units_Z            2
_cell_length_a                   9.377(2)
_cell_length_b                   9.9400(10)
_cell_length_c                   15.344(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.34
_cell_measurement_theta_min      12.53
_cell_volume                     1397.1(4)
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms, 1993)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL93 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL93 (Scheldrick, 1993)'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7641
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        30.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'colourless '
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.282
_refine_ls_extinction_coef       0.0073(17)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0935P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1643
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                4440
_reflns_number_total             6690
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1325.cif
_cod_data_source_block           cad4all
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0935P)^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^)+(0.0935P)^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        1397.2(4)
_cod_database_code               2009143