Crystal and molecular structures of related nickel(II) complexes of open-chain and macrocyclic oxamide-based ligands and the peculiarities of water aggregates in their crystal lattices.
Gavrish, Sergey P.; Lampeka, Yaroslaw D.; Lightfoot, Philip; Pritzkow, Hans; Dalton transactions (Cambridge, England : 2003)  (2007) 4708–4714; doi:10.1039/b708006a

data_7005994
_publ_section_title
;
 Crystal and molecular structures of related nickel(II) complexes of
 open-chain and macrocyclic oxamide-based ligands and the peculiarities
 of water aggregates in their crystal lattices.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4708
_journal_page_last               4714
_journal_paper_doi               10.1039/b708006a
_journal_year                    2007
_chemical_formula_moiety         'C9 H23 N5 O5 Ni '
_chemical_formula_sum            'C9 H23 N5 Ni O5'
_chemical_formula_weight         340.01
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sat Feb 27 10:52:51 2005'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                95.95(2)
_cell_angle_beta                 100.49(3)
_cell_angle_gamma                72.66(2)
_cell_formula_units_Z            2
_cell_length_a                   9.280(4)
_cell_length_b                   10.809(3)
_cell_length_c                   7.634(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      24.3
_cell_volume                     717.7(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.03837
_diffrn_orient_matrix_UB_12      0.03951
_diffrn_orient_matrix_UB_13      -0.11852
_diffrn_orient_matrix_UB_21      0.01713
_diffrn_orient_matrix_UB_22      0.08377
_diffrn_orient_matrix_UB_23      0.05412
_diffrn_orient_matrix_UB_31      0.10635
_diffrn_orient_matrix_UB_32      -0.02902
_diffrn_orient_matrix_UB_33      -0.02865
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2686
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0.95
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.430
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2247
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0292
_refine_ls_shift/esd_max         0.0621
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0289
_reflns_number_observed          2247
_reflns_number_total             2516
_reflns_observed_criterion       3.00
_cod_data_source_file            b708006a.txt
_cod_data_source_block           NiL2_3H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 43 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C9 H23 N5 O5 Ni '
_cod_database_code               7005994