Structure, Charge and Spin Density in Na~2~Ni(CN)~4~.3H~2~O at 295 and 30 K
Ptasiewicz-Bak, H.; Olovsson, I.; McIntyre, G. J.; Acta Crystallographica Section B 54 (1998) 600–612; doi:10.1107/S0108768198002286

data_2105663
_publ_section_title
;
 Structure, Charge and Spin Density in Na~2~Ni(CN)~4~.3H~2~O at 295 and 30
 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              600
_journal_page_last               612
_journal_paper_doi               10.1107/S0108768198002286
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Na2Ni(CN)4.3(H2 O)'
_chemical_formula_moiety         'Ni C4 N4 Na2, 3H2 O'
_chemical_formula_sum            'C4 H6 N4 Na2 Ni O3'
_chemical_formula_weight         262.81
_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 for Ni, C, N, Na and O, and Stewart, Davidson
& Simpson (1965) for H
;
_cell_angle_alpha                89.32(5)
_cell_angle_beta                 87.39(4)
_cell_angle_gamma                83.61(4)
_cell_formula_units_Z            4
_cell_length_a                   7.278(4)
_cell_length_b                   8.856(5)
_cell_length_c                   15.131(8)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    30
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     968.2(9)
_diffrn_measurement_device       'Huber-Aracor 400 mm diameter four circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22293
_diffrn_reflns_theta_max         52.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    2.08
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type
'Gaussian (Coppens, Leiserowitz & Rabinovich, 1965)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'prism with 15 faces'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       1511
_refine_ls_extinction_method
'Gaussian type I isotropic (Becker & Coppens, 1974, 1975)'
_refine_ls_goodness_of_fit_obs   1.190
_refine_ls_hydrogen_treatment
'H atoms placed at positions found by neutron diffraction'
_refine_ls_number_parameters     487
_refine_ls_number_reflns         17476
_refine_ls_R_factor_obs          0.0230
_refine_ls_shift/esd_max         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^) + k^2^F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0346
_reflns_number_observed          17476
_reflns_number_total             21487
_reflns_observed_criterion       F~o~^2^>3\s(F~o~^2^)
_cod_data_source_file            ab0396.cif
_cod_data_source_block           ab396c
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-09

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 'w = 1/[\s^2^(F~o~^2^) +
k^2^F~o~^4^]' 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~^2^) + k^2^F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        968.0(10)
_cod_original_sg_symbol_H-M      'P - 1'
_cod_original_formula_sum        'H6 Ni1 Na2 C4 N4 O3'
_cod_database_code               2105663