<i>trans</i>-Bis(<i>O</i>,<i>O</i>'-diethyl dithiophosphato-κ2<i>S</i>,<i>S</i>')bis(isoquinoline-κ<i>N</i>)nickel(II)
Huang, X.-Y.; Xiong, R.-G.; Dong, J.-X.; You, X.-Z.; Acta Crystallographica Section C 51 (1995) 598–600; doi:10.1107/S0108270194011327

data_2003373
_publ_section_title
;
 <i>trans</i>-Bis(<i>O</i>,<i>O</i>'-diethyl
 dithiophosphato-\k2<i>S</i>,<i>S</i>')bis(isoquinoline-\k<i>N</i>)nickel(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              598
_journal_page_last               600
_journal_paper_doi               10.1107/S0108270194011327
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C26 H34 N2 Ni O4 P2 S4'
_chemical_formula_sum            'C26 H34 N2 Ni O4 P2 S4'
_chemical_formula_weight         687.45
_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                78.87(3)
_cell_angle_beta                 70.26(3)
_cell_angle_gamma                79.48(4)
_cell_formula_units_Z            1
_cell_length_a                   7.997(4)
_cell_length_b                   9.746(6)
_cell_length_c                   10.979(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.93
_cell_measurement_theta_min      13.97
_cell_volume                     783.8(7)
_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  0.019
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3668
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  1.045
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   ' empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            grey-green
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_description       prisms
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.62
_refine_ls_goodness_of_fit_obs   1.84
_refine_ls_hydrogen_treatment    'noref; C---H = 0.95\%A'
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2771
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.18
_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         0.066
_reflns_number_observed          2771
_reflns_number_total             3415
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            mu1127.cif
_cod_data_source_block           mu1127a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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        783.8(2)
_cod_original_formula_sum        'C26 H34 N2 O4 P2 S4 Ni'
_cod_database_code               2003373