Aqua(<i>N</i>,<i>N</i>-diethylethylenediamine-κ^2^<i>N</i>,<i>N</i>')(pyridine-2,6-dicarboxylato-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')nickel(II) 2.5-hydrate
Ibrahim Uçar; Ahmet Bulut; Canan Kazak; Acta Crystallographica Section E 63 (2007) m2327–m2328; doi:10.1107/S1600536807038196

data_2215044
_publ_section_title
;Aqua(<i>N</i>,<i>N</i>-diethylethylenediamine-\k^2^<i>N</i>,<i>N</i>')(pyridine-2,6-dicarboxylato-\k^3^<i>N</i>,<i>O</i>,<i>O</i>')nickel(II)
 2.5-hydrate
;
_journal_coeditor_code           CI2403
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2327
_journal_page_last               m2328
_journal_paper_doi               10.1107/S1600536807038196
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ni (C7 H3 N O4) (C6 H16 N2) (H2 O)], 2.5H2 O'
_chemical_formula_moiety         'C13 H21 N3 Ni O5, 2.5H2 O'
_chemical_formula_sum            'C13 H26 N3 Ni O7.5'
_chemical_formula_weight         403.08
_chemical_name_systematic
;
Aqua(N,N-diethylethylenediamine-\k^2^<i>N</i>,<i>N</i>')(pyridine-2,6-\
dicarboxylato-\k^3^N,O,O')nickel(II) 2.5-hydrate
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2a 2'
_symmetry_space_group_name_H-M   'I m c b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.268(4)
_cell_length_b                   14.141(5)
_cell_length_c                   22.831(12)
_cell_measurement_reflns_used    1657
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      1.69
_cell_volume                     3638(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28305
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.69
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_correction_T_min  0.9252
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1672.0
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.410
_refine_diff_density_min         -1.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2120
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0761P)^2^+2.2047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                1926
_reflns_number_total             2120
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2403.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_formula_sum        'C13 H26 N3 Ni O7.50'
_cod_database_code               2215044
_cod_database_fobs_code          2215044