Bis[6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)picolinato-κ^2^<i>N</i>,<i>O</i>]zinc(II) trihydrate
Xian-Hong Yin; Kai Zhao; Yu Feng; Jie Zhu; Acta Crystallographica Section E 63 (2007) m2926–m2926; doi:10.1107/S1600536807054608

data_2216750
_publ_section_title
;Bis[6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)picolinato-\k^2^<i>N</i>,<i>O</i>]zinc(II)
 trihydrate
;
_journal_coeditor_code           SG2196
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2926
_journal_page_last               m2926
_journal_paper_doi               10.1107/S1600536807054608
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C11 H10 N3 O2)2], 3H2 O1'
_chemical_formula_moiety         'C22 H20 N6 O4 Zn, 3H2 O1'
_chemical_formula_sum            'C22 H26 N6 O7 Zn'
_chemical_formula_weight         551.86
_chemical_name_systematic
;Bis[6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-\kN^2^)picolinato-\k^2^N,O]zinc(II)
trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.334(2)
_cell_angle_beta                 74.505(2)
_cell_angle_gamma                84.772(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8071(9)
_cell_length_b                   10.8388(12)
_cell_length_c                   12.6766(16)
_cell_measurement_reflns_used    3006
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.916
_cell_measurement_theta_min      2.205
_cell_volume                     1230.2(2)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6315
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  0.7161
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.5328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                3192
_reflns_number_total             4251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sg2196.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2216750
_cod_database_fobs_code          2216750