Bis(8-quinolinolato-<i>N</i>,<i>O</i>)platinum(II) and its synthetic intermediate, 8-hydroxyquinolinium dichloro(8-quinolinolato-<i>N</i>,<i>O</i>)platinate(II) tetrahydrate
Kato, Masako; Ogawa, Yuki; Kozakai, Mikiko; Sugimoto, Yukihiro; Acta Crystallographica Section C 58 (2002) m147–m149; doi:10.1107/S0108270102000045

data_2012591
_publ_section_title
;
 Bis(8-quinolinolato-<i>N</i>,<i>O</i>)platinum(II) and its synthetic
 intermediate, 8-hydroxyquinolinium
 dichloro(8-quinolinolato-<i>N</i>,<i>O</i>)platinate(II) tetrahydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m147
_journal_page_last               m149
_journal_paper_doi               10.1107/S0108270102000045
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(C9 H8 N O) [Pt Cl2 (C9 H6 N O)] , 4H2 O'
_chemical_formula_moiety         'C9 H8 N O  + . C9 H6 Cl2 N O Pt - , 4H2 O'
_chemical_formula_sum            'C18 H22 Cl2 N2 O6 Pt'
_chemical_formula_weight         628.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.46(2)
_cell_angle_beta                 104.13(2)
_cell_angle_gamma                85.93(2)
_cell_formula_units_Z            2
_cell_length_a                   10.665(3)
_cell_length_b                   14.492(3)
_cell_length_c                   7.266(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     1070.5(5)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku, 1995)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .023
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5828
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        .10
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.813
_exptl_absorpt_correction_T_max  .664
_exptl_absorpt_correction_T_min  .426
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate query'
_exptl_crystal_F_000             608.00
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .06
_refine_diff_density_max         3.46
_refine_diff_density_min         -1.51
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4929
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0847P)^2^+1.3493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .136
_reflns_number_gt                3788
_reflns_number_total             4929
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            oa1121.cif
_cod_data_source_block           (II)
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

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_sg_symbol_H-M      'P -1 '
_cod_database_code               2012591