Dichloro[6,7-dimethyl-2,3-bis(2-pyridyl-<i>N</i>)quinoxaline]palladium(II) Monohydrate
Nicoló, Francesco; Cusumano, Matteo; Di Pietro, Maria Letizia; Scopelliti, Rosario; Bruno, Giuseppe; Acta Crystallographica Section C 54 (1998) 485–487; doi:10.1107/S0108270198000511

data_2007185
_publ_contact_author
;
      Dr Francesco Nicolo'
      Dip. di Chimica Inorganica, Chimica Analitica e Chimica Fisica
      Universita' di Messina
      98166 Vill. Sant'Agata
      Messina
      Italy
;
_publ_section_title
;
 Dichloro[6,7-dimethyl-2,3-bis(2-pyridyl-<i>N</i>)quinoxaline]palladium(II)
 Monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              485
_journal_page_last               487
_journal_paper_doi               10.1107/S0108270198000511
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Pd Cl2 (C20 H16 N4 ) ] , H2 O'
_chemical_formula_sum            'C20 H18 Cl2 N4 O Pd'
_chemical_formula_weight         507.68
_chemical_name_systematic
;
(6,7-Dimethyl-2,3-bis(2-pyridyl)-quinoxaline-N,N')-dichloro-palladium(II)
 hydrate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.096(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7495(9)
_cell_length_b                   13.0024(14)
_cell_length_c                   16.358(2)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.61
_cell_measurement_theta_min      7.27
_cell_volume                     2068.4(4)
_computing_cell_refinement       P3/V
_computing_data_collection       'P3/V (Siemens,1989)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990a)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'PARST95 (Nardelli, 1995) and SHELXL-93'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990b)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5072
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   '\y scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.70
_refine_diff_density_min         -1.00
_refine_ls_extinction_coef       0.0028(4)
_refine_ls_extinction_method     'SHELXL-93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.159
_refine_ls_hydrogen_treatment
'H atoms: riding model with Uiso = 0.050 \%A^2^; water-H atoms not located'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.159
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_obs          .0285
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0576P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0879
_refine_ls_wR_factor_obs         .0862
_reflns_number_observed          3817
_reflns_number_total             4781
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            mu1352.cif
_cod_data_source_block           cusma9
_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:

'_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 'calc w =
1/[\s^2^(Fo^2^)+(0.0576P)^2^] 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^)+(0.0576P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007185