The Adduct of Bis(<i>O</i>,<i>O</i>'-diethyl dithiophosphato)nickel(II) with 3-Aminopyridine
Huang, X.-Y.; Xiong, R.-G.; You, X.-Z.; Acta Crystallographica Section C 51 (1995) 2261–2263; doi:10.1107/S0108270195004999

data_2004074
_publ_section_title
;
 The Adduct of Bis(<i>O</i>,<i>O</i>'-diethyl
 dithiophosphato)nickel(II) with 3-Aminopyridine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2261
_journal_page_last               2263
_journal_paper_doi               10.1107/S0108270195004999
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C18 H32 N4 Ni O4 P2 S4'
_chemical_formula_weight         617.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 107.23(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   17.617(8)
_cell_length_c                   10.479(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.32
_cell_measurement_theta_min      13.95
_cell_volume                     1435.6(19)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0058
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2769
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -0.5
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.5880
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'empirical, \y scan (Molecular Structure Corporation, 1986)'
_exptl_crystal_colour            green
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_exptl_crystal_description       prism
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_refine_diff_density_max         0.34
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2130
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.02
_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         0.051
_reflns_number_observed          2257
_reflns_number_total             2624
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1261.cif
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_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        1436(3)
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