A dinuclear nickel(II) complex with triethylenetetraaminehexaacetic acid
Li, Dong-Feng; Liao, Zhan-Ru; Xiong, Yun; Acta Crystallographica Section C 55 (1999) IUC9900058–; doi:10.1107/S0108270199099369

data_2008619
_publ_section_title
;
 A dinuclear nickel(II) complex with triethylenetetraaminehexaacetic
 acid
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900058
_journal_paper_doi               10.1107/S0108270199099369
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Ni (H2 O1)6] [Ni2 (C18 H24 N4 O12) (H2 O1)2], 4H2 O1'
_chemical_formula_sum            'C18 H48 N4 Ni3 O24'
_chemical_formula_weight         880.74
_chemical_name_systematic
;
 hexaaquonickel(II) diaquo-\m-triethylenetetraaminehexaacetatodinickel(II)
 tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.4760(10)
_cell_angle_beta                 85.7410(10)
_cell_angle_gamma                70.2880(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3408(2)
_cell_length_b                   8.6320(2)
_cell_length_c                   15.0033(3)
_cell_measurement_reflns_used    4358
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.42
_cell_volume                     857.78(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1996a)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4358
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick, 1996b)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         2955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_obs          .028
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0537P)^2^] where P = Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.077
_refine_ls_wR_factor_obs         .075
_reflns_number_observed          2590
_reflns_number_total             2955
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            qa0118.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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0537P)^2^] where P = Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0537P)^2^]
where P = Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        857.82(3)
_cod_database_code               2008619