Triaqua(pyridine-2,5-dicarboxylato-κ^2^<i>N</i>,<i>O</i>^2^)[4,4,5,5-tetramethyl-2-(4-pyridyl)imidazoline-1-oxyl-κ<i>N</i>^2^]zinc(II)
Dong-Zhao Gao; Zong-Hui Jiang; Dai-Zheng Liao; Acta Crystallographica Section E 61 (2005) m2446–m2448; doi:10.1107/S1600536805034835

data_2207304
_publ_section_title
Triaqua(pyridine-2,5-dicarboxylato-\k^2^<i>N</i>,<i>O</i>^2^)[4,4,5,5-tetramethyl-2-(4-pyridyl)imidazoline-1-oxyl-\k<i>N</i>^2^]zinc(II)
_journal_coeditor_code           LH6529
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2446
_journal_page_last               m2448
_journal_paper_doi               10.1107/S1600536805034835
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C7 H3 N O4) (C12 H16 N3 O) (H2 O)3]'
_chemical_formula_moiety         'C19 H25 N4 O8 Zn'
_chemical_formula_sum            'C19 H25 N4 O8 Zn'
_chemical_formula_weight         502.80
_chemical_name_systematic
;
Triaqua(pyridine-2,5-dicarboxylato-\k^2^N,O^2^)[4,4,5,5-tetramethyl-
2-(4-pyridyl)imidazoline-1-oxyl-\kN^2^]zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.867(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.978(6)
_cell_length_b                   7.355(3)
_cell_length_c                   18.812(7)
_cell_measurement_reflns_used    3163
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.29
_cell_volume                     2222.9(15)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998) and PLATON (Spek,2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       '\f and \w '
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11537
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3931
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0402P)^2^+0.57P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                3205
_reflns_number_total             3931
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6529.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        2222.9(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207304
_cod_database_fobs_code          2207304