<i>cyclo</i>-Tetrakis[4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olato-κ<i>N</i>^1^:κ^2^<i>N</i>^4^,<i>O</i>^3^]tetrakis[chloropalladium(II)] nonahydrate
Odoko, Mamiko; Nishikawa, Naoki; Okabe, Nobuo; Acta Crystallographica Section E 62 (2006) m2419–m2421; doi:10.1107/S1600536806034623

data_2210720
_publ_section_title
;<i>cyclo</i>-Tetrakis[4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olato-\k<i>N</i>^1^:\k^2^<i>N</i>^4^,<i>O</i>^3^]tetrakis[chloropalladium(II)]
 nonahydrate
;
_journal_coeditor_code           NG2082
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2419
_journal_page_last               m2421
_journal_paper_doi               10.1107/S1600536806034623
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd4 (C8 H11 N2 O2)4 Cl4], 9H2 O'
_chemical_formula_moiety         'C32 H44 Cl4 N8 O8 Pd4, 9H2 O'
_chemical_formula_sum            'C32 H62 Cl4 N8 O17 Pd4'
_chemical_formula_weight         1398.38
_chemical_name_systematic
;
cyclo-Tetrakis[4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olato-
\kN^1^:\k^2^N^4^,O^3^]tetrakis[chloropalladium(II)] nonahydrate
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.26(2)
_cell_length_b                   12.26(2)
_cell_length_c                   31.65(4)
_cell_measurement_reflns_used    14154
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.3
_cell_volume                     4757(13)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            21727
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.788
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2792.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.526
_refine_diff_density_min         -1.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2736
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1218P)^2^+4.0653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2257
_reflns_number_gt                1659
_reflns_number_total             2736
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ng2082.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2210720
_cod_database_fobs_code          2210720