Structures of mixed benzenethiolatophosphino dinuclear complexes of nickel(II) and palladium(II)
Nakanishi, I.; Tanaka, S.; Matsumoto, K.; Ooi, S.; Acta Crystallographica Section C 50 (1994) 58–61; doi:10.1107/S010827019300616X

data_2009414
_publ_section_title
;
 Structures of mixed benzenethiolatophosphino dinuclear complexes of
 nickel(II) and palladium(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              58
_journal_page_last               61
_journal_paper_doi               10.1107/S010827019300616X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C60 H50 P2 Pd2 S4,C2 H3 N'
_chemical_formula_sum            'C62 H53 N P2 Pd2 S4'
_chemical_formula_weight         1215.4
_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                66.85(5)
_cell_angle_beta                 105.09(5)
_cell_angle_gamma                115.97(6)
_cell_formula_units_Z            1
_cell_length_a                   14.395(9)
_cell_length_b                   12.483(10)
_cell_length_c                   9.625(5)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    295
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      6
_cell_volume                     1421.5(18)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4994
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.86
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.5
_refine_diff_density_min         1.8
_refine_ls_goodness_of_fit_obs   0.30
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3700
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F~o~) + 0.006F~o~^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.088
_reflns_number_observed          3700
_reflns_number_total             4994
_reflns_observed_criterion       (F~o~^2^>=2\s(F~o~^2^))
_cod_data_source_file            oh1024.cif
_cod_data_source_block           oh1024_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [\s^2^(F~o~) +
0.006F~o~^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(F~o~) + 0.006F~o~^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1421.6(13)
_cod_original_formula_sum        'C62 H53 N1 P2 Pd2 S4'
_cod_database_code               2009414