The Adduct of Bis(<i>O</i>,<i>O</i>'-dibutyl dithiophosphato)nickel(II) with Isoquinoline
Xiong, R.-G.; You, X.-Z.; Huang, X.-Y.; Acta Crystallographica Section C 51 (1995) 2263–2265; doi:10.1107/S0108270195006019

data_2004111
_publ_section_title
;
 The Adduct of Bis(<i>O</i>,<i>O</i>'-dibutyl
 dithiophosphato)nickel(II) with Isoquinoline
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2263
_journal_page_last               2265
_journal_paper_doi               10.1107/S0108270195006019
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C34 H50 N2 Ni1 O4 P2 S4'
_chemical_formula_sum            'C34 H50 N2 Ni O4 P2 S4'
_chemical_formula_weight         799.67
_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                 92.78(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.860(8)
_cell_length_b                   18.938(2)
_cell_length_c                   16.224(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      11.70
_cell_measurement_theta_min      10.20
_cell_volume                     2105(3)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4171
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -7.0
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type
'empirical, \y scans (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_description       Column
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.27
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2341
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.15
_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         0.058
_reflns_number_observed          2603
_reflns_number_total             3832
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            cr1171.cif
_cod_data_source_block           cr1171a
_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        2105(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C34 H50 N2 Ni1 O4 P2 S4'
_cod_database_code               2004111