1,4,10,13-Tetrathia-7,16-diazacyclooctadecanenickel(II) Nitrate Hydrate
Li, W.-Z.; Wang, J.-L.; Miao, X.-S.; Zhou, Y.; Miao, F.-M.; Acta Crystallographica Section C 52 (1996) 555–557; doi:10.1107/S0108270195009619

data_2004603
_publ_section_title
;
 1,4,10,13-Tetrathia-7,16-diazacyclooctadecanenickel(II) Nitrate
 Hydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              555
_journal_page_last               557
_journal_paper_doi               10.1107/S0108270195009619
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C12 H26 N2 S4)] (N1 O3)2, H2 O1'
_chemical_formula_moiety         'C12 H26 N2 Ni S4 , 2N O3 , H2 O'
_chemical_formula_sum            'C12 H28 N4 Ni O7 S4'
_chemical_formula_weight         527.35
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_type_scat_source           'IntTabIV Table 2.3.1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.682(4)
_cell_length_b                   10.292(3)
_cell_length_c                   11.855(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.87
_cell_measurement_theta_min      7.68
_cell_volume                     2157.4(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2191
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      1.630
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.876
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1226
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          1226
_reflns_number_total             2000
_reflns_observed_criterion       F>2.5\s(F)
_cod_data_source_file            fg1049.cif
_cod_data_source_block           fg1049a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0001F^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) +
0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2157.4
_cod_database_code               2004603