A Dinuclear Nickel(II) Compound: μ-{<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis[2-(3,5-dimethyl-1-pyrazolyl)ethyl]-1,2-ethylenediamine}-bis[aqua(nitrato-<i>O</i>,<i>O</i>')nickel(II)] Dinitrate Dimethanol Solvate
Veldman, N.; Spek, A. L.; Tabbì, G.; Driessen, W. L.; Reedijk, J.; Acta Crystallographica Section C 52 (1996) 2698–2701; doi:10.1107/S010827019600981X

data_2005662
_publ_section_title
;A Dinuclear Nickel(II) Compound:
 \m-{<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis[2-(3,5-dimethyl-1-pyrazolyl)ethyl]-1,2-ethylenediamine}-bis[aqua(nitrato-<i>O</i>,<i>O</i>')nickel(II)]
 Dinitrate Dimethanol Solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2698
_journal_page_last               2701
_journal_paper_doi               10.1107/S010827019600981X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Ni2 (N O3)2 (C30 H48 N10) (H2 O)2 ] (N O3)2 , 2C H4 O'
_chemical_formula_moiety
'[C~30~H~52~N~12~Ni~2~O~8~](NO~3~)~2~(CH~4~O)~2~'
_chemical_formula_sum            'C32 H60 N14 Ni2 O16'
_chemical_formula_weight         1014.30
_chemical_name_systematic
;
\m-{N,N,N',N'-tetrakis[2-(3,5-dimethyl-1-pyrazolyl)ethyl]-1,2-
ethylenediamine}-bis[aquanitratonickel(II)] dinitrate dimethanol solvate.
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 106.530(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2450(12)
_cell_length_b                   10.3134(12)
_cell_length_c                   18.770(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    150
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      11.7
_cell_volume                     2272.5(5)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD4-Version 5 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics    'PLUTON (Spek, 1996), PLATON (Spek, 1990)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'CAD4T/Rotating Anode'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_av_sigmaI/netI    0.1283
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9579
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.91
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.096
_refine_ls_goodness_of_fit_obs   1.02
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4917
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_obs          0.0637
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0660P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1647
_refine_ls_wR_factor_obs         0.1647
_reflns_number_observed          3197
_reflns_number_total             4917
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            mu1285.cif
_cod_data_source_block           s1411a
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0660P)^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^)+(0.0660P)^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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005662