{1,3,5,7-Tetraazabicyclo[3.3.1]nonane-3,7-bis(acetato)-<i>N</i>^3^,<i>N</i>^7^,<i>O</i>,<i>O</i>''}nickel(II)
Trávníček, Z.; Marek, J.; Acta Crystallographica, Section C: Crystal Structure Communications 50 (1994) 1211–1212; doi:10.1107/S0108270194000600

data_2010003
_publ_section_title
{1,3,5,7-Tetraazabicyclo[3.3.1]nonane-3,7-bis(acetato)-<i>N</i>^3^,<i>N</i>^7^,<i>O</i>,<i>O</i>''}nickel(II)
_journal_coden_ASTM              ACSCEE
_journal_issue                   8
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              1211
_journal_page_last               1212
_journal_paper_doi               10.1107/S0108270194000600
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H14 N4 Ni O4'
_chemical_formula_weight         300.9
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source
'The SDS System (Pet\<r\'i\<cek & Mal\'y, 1992)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.618(2)
_cell_length_b                   6.7350(10)
_cell_length_c                   14.683(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      43.5
_cell_measurement_theta_min      27.5
_cell_volume                     1050.0(3)
_diffrn_measurement_device       'Kuma KM-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1571
_diffrn_reflns_theta_max         83
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.804
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_meas      1.87
_exptl_crystal_density_method    'flotation in CHCl~3~/CH~3~I mixture at 293 K'
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.15
_refine_diff_density_min         -3.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.67
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1029
_refine_ls_R_factor_obs          0.0361
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^F + 0.03F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0584
_reflns_number_observed          1029
_reflns_number_total             1199
_reflns_observed_criterion       I>5\s(I)
_cod_data_source_file            vs1010.cif
_cod_data_source_block           vs1010_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [\s^2^F + 0.03F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^F +
0.03F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2010003