Structure of potassium theobrominium tetrakis(thiocyanato)palladate(II) monohydrate
Giraldi, T.; Taylor, M. R.; Moreno-Vida, M. I.; Ruiz-Sanchez, J.; Salas-Peregrín, J. M.; Colacio, E.; Acta Crystallographica Section C 49 (1993) 580–582; doi:10.1107/S0108270192010990

data_2001904
_publ_section_title
;
 Structure of potassium theobrominium
 tetrakis(thiocyanato)palladate(II) monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              580
_journal_page_last               582
_journal_paper_doi               10.1107/S0108270192010990
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C7 H9 N4 O2 1+, C4 N4 Pd1 S4 2-, H2 O, K 1+'
_chemical_formula_structural     'K (C7 H9 N4 O2) (Pd (S1 C1 N1)4) (H2 O)'
_chemical_formula_sum            'C11 H11 K N8 O3 Pd S4'
_chemical_formula_weight         576.998
_chemical_name_systematic
;
Potassium Theobrominium Tetrakis(thiocyanato)palladate(II) Monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 95.980(7)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   15.172(2)
_cell_length_b                   7.1730(8)
_cell_length_c                   18.6190(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      3
_cell_volume                     2015.3(4)
_computing_data_reduction
;   FLUCAD (Taylor, 1980);
 xtal ADDREF, ABSORB and SORTRF (Hall & Stewart, 1990)
;
_computing_molecular_graphics    'xtal ORTEP'
_computing_publication_material  ' xtal BONDLA, LSQPL and LISTFC'
_computing_structure_refinement
'  xtal CRYLSQ, BONDAT, CONTRS, PLOTX and SLANT'
_computing_structure_solution
;
xtal FOURR, FC, MODEL, PEKPIK and ADDATM
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device
;
Enraf-Nonius CAD-4
;
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fixed xray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3750
_diffrn_reflns_reduction_process 'standard average, aver 1'
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_T_max  0.9644
_exptl_absorpt_correction_T_min  0.9160
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.024
_refine_diff_density_max         .425
_refine_diff_density_min         -.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.735
_refine_ls_goodness_of_fit_obs   1.763
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .037
_refine_ls_R_factor_obs          .034
_refine_ls_shift/esd_max         .004
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .029
_refine_ls_wR_factor_obs         .029
_reflns_number_observed          1510
_reflns_number_total             1557
_reflns_observed_criterion       F^2^>0
_cod_data_source_file            hl1021.cif
_cod_data_source_block           pttm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 
;
_cod_original_sg_symbol_H-M      P121/c1
_cod_original_formula_sum        'C11 H11 K1 N8 O3 Pd1 S4'
_cod_database_code               2001904