[μ-4,7-Dioxa-1,10-diazaoctane-1,1,10,10-tetraacetat0-1κ^4^<i>O</i>^1^,<i>O</i>^1'^,<i>N</i>^1^,<i>O</i>^4^:2κ^4^<i>O</i>^7^,<i>N</i>^10^,<i>O</i>^10^,<i>O</i>^10'^]bis[aquanickel(II)] dihydrate
Hui-Qin Liu; Acta Crystallographica Section E 63 (2007) m2575–m2575; doi:10.1107/S1600536807044893

data_2215448
_publ_section_title
;[\m-4,7-Dioxa-1,10-diazaoctane-1,1,10,10-tetraacetat0-1\k^4^<i>O</i>^1^,<i>O</i>^1'^,<i>N</i>^1^,<i>O</i>^4^:2\k^4^<i>O</i>^7^,<i>N</i>^10^,<i>O</i>^10^,<i>O</i>^10'^]bis[aquanickel(II)]
 dihydrate
;
_journal_coeditor_code           DN2227
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2575
_journal_page_last               m2575
_journal_paper_doi               10.1107/S1600536807044893
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni2 (C14 H20 N2 O10) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C14 H24 N2 Ni2 O12, 2(H2 O)'
_chemical_formula_sum            'C14 H28 N2 Ni2 O14'
_chemical_formula_weight         565.80
_chemical_name_systematic
;
[\m-4,7-dioxa-1,10-diazaoctane-1,1,10,10-tetraacetato-
1\k^4^O^1^,O^1'^,N^1^,O^4^:2\k^4^O^7^,N^10^,O^10^,O^10'^]
bis[aquanickel(II)] dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 90.4640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.031(2)
_cell_length_b                   7.5299(9)
_cell_length_c                   13.5789(16)
_cell_measurement_reflns_used    2007
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.87
_cell_volume                     2150.3(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'APEX2 (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Ref??)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7928
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.87
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_T_max  0.9306
_exptl_absorpt_correction_T_min  0.5799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2007
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.9421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                1756
_reflns_number_total             2007
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2227.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_sg_symbol_H-M      C2/c
_cod_database_code               2215448
_cod_database_fobs_code          2215448