Aqua[1,8-di(2-pyridyl)-3,6-dithiaoctane-<i>N</i>,<i>N</i>',<i>S</i>,<i>S</i>'](nitrato-<i>O</i>)nickel(II) nitrate
Bermejo, E.; Castiñeiras, A.; Domínguez, R.; Strähle, J.; Hiller, W.; Acta Crystallographica Section C 49 (1993) 1918–1920; doi:10.1107/S010827019300352X

data_2001210
_publ_section_title
;Aqua[1,8-di(2-pyridyl)-3,6-dithiaoctane-<i>N</i>,<i>N</i>',<i>S</i>,<i>S</i>'](nitrato-<i>O</i>)nickel(II)
 nitrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1918
_journal_page_last               1920
_journal_paper_doi               10.1107/S010827019300352X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C16 H22 N3 Ni1 O4 S2, N1 O3'
_chemical_formula_sum            'C16 H22 N4 Ni O7 S2'
_chemical_formula_weight         505.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 110.022(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.4764(5)
_cell_length_b                   14.9380(7)
_cell_length_c                   9.7315(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      13
_cell_volume                     1021.15(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2731
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  1.13
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   'empirical (Walker & Stuart, 1983)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.74
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     270
_refine_ls_number_reflns         2428
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          2428
_reflns_number_total             2548
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sh1041.cif
_cod_data_source_block           sh1041_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1021.2(2)
_cod_original_formula_sum        'C16 H22 N4 Ni1 O7 S2'
_cod_database_code               2001210