Transition Metal Complexes with Thiosemicarbazide-Based Ligands. 33. [4-(2-Diphenylphosphino-α-ethoxybenzyl-<i>P</i>)-3-methyl-1-salicylideneisothiosemicarbazido-<i>N</i>^1^,<i>N</i>^4^,<i>O</i>]nickel(II)
Bogdanović, Goran A.; Spasojević-de Biré, Anne; Prelesnik, Bogdan V.; Leovac, Vukadin M.; Acta Crystallographica Section C 54 (1998) 766–768; doi:10.1107/S0108270197019677

data_2007346
_publ_section_title
;Transition Metal Complexes with Thiosemicarbazide-Based Ligands. 33.
 [4-(2-Diphenylphosphino-\a-ethoxybenzyl-<i>P</i>)-3-methyl-1-salicylideneisothiosemicarbazido-<i>N</i>^1^,<i>N</i>^4^,<i>O</i>]nickel(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              766
_journal_page_last               768
_journal_paper_doi               10.1107/S0108270197019677
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Ni (C30 H28 N3 O2 P S )]'
_chemical_formula_sum            'C30 H28 N3 Ni O2 P S'
_chemical_formula_weight         584.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source
;International Tables for Crystallography, Vol. C. (1992), tables
4.2.6.8 and 6.1.1.4
;
_cell_angle_alpha                90.7376(5)
_cell_angle_beta                 104.7757(4)
_cell_angle_gamma                101.3404(6)
_cell_formula_units_Z            2
_cell_length_a                   9.1720(2)
_cell_length_b                   12.2492(3)
_cell_length_c                   12.9400(3)
_cell_measurement_reflns_used    5224
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.15
_cell_measurement_theta_min      10
_cell_volume                     1375.24(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEX3 (McArdle, 1994)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SDP (Frenz, 1982)'
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13857
_diffrn_reflns_theta_max         33.15
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      1.40
_exptl_crystal_density_method    'flotation in n-hexane/CCl~4~'
_exptl_crystal_description       'prismatic crystals'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7556
_refine_ls_R_factor_obs          .0490
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0419P)^2^+1.1845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0986
_reflns_number_observed          7583
_reflns_number_total             8390
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1226.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0419P)^2^+1.1845P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0419P)^2^+1.1845P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007346