Bis[tris(pyridin-2-yl)methanol-κ^2^<i>N</i>,<i>N</i>']palladium(II) dinitrate at 150 and 298K
Canty, Allan J.; Skelton, Brian W.; Traill, Peter R.; White, Allan H.; Acta Crystallographica Section C 60 (2004) m305–m307; doi:10.1107/S0108270104010893

data_2014277
_publ_section_title
;
 Bis[tris(pyridin-2-yl)methanol-\k^2^<i>N</i>,<i>N</i>']palladium(II)
 dinitrate at 150 and 298K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m305
_journal_page_last               m307
_journal_paper_doi               10.1107/S0108270104010893
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Pd (C16 H13 N3 O)2] (N O3)2'
_chemical_formula_moiety         'C32 H26 N6 O2 Pd 2+ , 2N O3 -'
_chemical_formula_structural     'C32 H26 N6 O2 Pd 2+ , 2N O3 -'
_chemical_formula_sum            'C32 H26 N8 O8 Pd'
_chemical_formula_weight         757.03
_chemical_name_systematic
;
Bis[tris(pyridin-2-yl)methanol-\k^2^N]palladium(II) dinitrate
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.54(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.430(3)
_cell_length_b                   10.431(4)
_cell_length_c                   17.67(2)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      12.2
_cell_volume                     1546.5(19)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    Xtal3.5
_computing_publication_material  'BONDLA and CIFIO in Xtal3.5'
_computing_structure_refinement  'CRYLSQ in Xtal3.5'
_computing_structure_solution    'Xtal3.5 (Hall et al., 1995)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_av_sigmaI/netI    0.082
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4422
_diffrn_reflns_theta_full        29.7
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    0.67
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'ABSORB in Xtal3.5 (Hall et al., 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.785
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.585
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.114
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F) +  0.84F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.213
_refine_ls_wR_factor_ref         0.145
_reflns_number_gt                2323
_reflns_number_total             4414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1448.cif
_cod_data_source_block           II
_cod_depositor_comments
;
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_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014277
_cod_database_fobs_code          2014277