Diazidobis(2,2'-bipyridine)nickel(II) Monohydrate
Urtiaga, M.K.; Arriortua, M.I.; Muro, I.G.De.; Cortes, R.; Acta Crystallographica Section C 51 (1995) 62–65; doi:10.1107/S0108270194005159

data_2010394
_publ_section_title
;
 Diazidobis(2,2'-bipyridine)nickel(II) Monohydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              62
_journal_page_last               65
_journal_paper_doi               10.1107/S0108270194005159
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C20 H18 N10 Ni1 O1'
_chemical_formula_sum            'C20 H18 N10 Ni O'
_chemical_formula_weight         473.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                96.030(10)
_cell_angle_beta                 87.130(10)
_cell_angle_gamma                110.180(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2140(10)
_cell_length_b                   10.2640(10)
_cell_length_c                   13.138(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1033.8(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  'No equivalent reflections'
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5464
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        8.69
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'greenish brown'
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_density_meas      1.490(10)
_exptl_crystal_description       'Elongated prism'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.55
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4061
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^|F~o~| + 0.002|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          4061
_reflns_number_total             5322
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            na1087.cif
_cod_data_source_block           na1087_structure_1_of_1
_cod_depositor_comments
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 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^|F~o~| +
0.002|F~o~|^2^]' 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^|F~o~| + 0.002|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C20 H18 N10 Ni1 O1'
_cod_database_code               2010394