(4'-Chloro-2,2':6',2''-terpyridine-<i>N</i>,<i>N</i>',<i>N</i>'')(diethylphosphinothioato-<i>S</i>)platinum(II) tetraphenylborate
Ross, Steven A.; Lowe, Gordon; Watkin, David J.; Acta Crystallographica Section C 57 (2001) 275–276; doi:10.1107/S0108270100020023

data_2011800
_publ_section_title
;(4'-Chloro-2,2':6',2''-terpyridine-<i>N</i>,<i>N</i>',<i>N</i>'')(diethylphosphinothioato-<i>S</i>)platinum(II)
 tetraphenylborate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              275
_journal_page_last               276
_journal_paper_doi               10.1107/S0108270100020023
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Pt (C15 H10 Cl N3) (C4 H10 O3 P S)] (C24 H20 B)'
_chemical_formula_moiety         'C19 H20 Cl N3 O3 P Pt S + , C24 H20 B -'
_chemical_formula_sum            'C43 H40 B Cl N3 O3 P Pt S'
_chemical_formula_weight         951.20
_chemical_name_systematic
;(4'-Chloro-2,2':6',2''-terpyridine-N,N',N'')(diethylphopshinothioato-S)platinu
m(II)
 tetraphenylborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 87.356(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7550(5)
_cell_length_b                   13.5230(3)
_cell_length_c                   26.7640(10)
_cell_measurement_reflns_used    16185
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     3888.4(2)
_computing_cell_refinement       DENZO
_computing_data_collection       'XPRESS (MacScience, 1989)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin, Prout & Pearce,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement
'CRYSTALS (Watkin, Prout, Carruthers & Betteridge, 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-nonius DIP2000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .05
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7838
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         .00
_diffrn_standards_decay_%        .00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.82
_exptl_absorpt_correction_T_max  .46
_exptl_absorpt_correction_T_min  .46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896.0
_exptl_crystal_size_max          .8
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.69
_refine_diff_density_min         -.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5773
_refine_ls_R_factor_gt           .030
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
 1.66    0.505     1.28
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .037
_reflns_number_gt                5773
_reflns_number_total             7838
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            gd1116.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' 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:

'_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 
;
_cod_original_cell_volume        3888.4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011800
_cod_database_fobs_code          2011800