Pyridoxycalix[4]arene palladium(II) complexes as tectons for self-inclusion polymers
Mastalerz, Michael; Rivera, Hebert Jesus Estevez; Hüggenberg, Wiebke; Merz, Klaus; Oppel, Iris M.; Dyker, Gerald; CrystEngComm 10 (2008) 1120–; doi:10.1039/b805082a

data_7202137
_publ_section_title
;
 Pyridoxycalix[4]arene palladium(II) complexes as tectons for
 self-inclusion polymers
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1120
_journal_paper_doi               10.1039/b805082a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C39 H33.5 Cl2 N2 O4.75 Pd'
_chemical_formula_weight         783.48
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.127(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.4585(18)
_cell_length_b                   20.414(2)
_cell_length_c                   17.2783(15)
_cell_measurement_reflns_used    7395
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     6853.2(11)
_computing_cell_refinement       'CrysAlis RED Oxford diffraction'
_computing_data_collection       'CrysAlis CCD Oxford diffraction'
_computing_data_reduction        'CrysAlis RED Oxford diffraction'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '560 frames in \w and 30 sec'
_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  0.0928
_diffrn_reflns_av_sigmaI/netI    0.1323
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56369
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         12041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                6469
_reflns_number_total             12041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805082a.txt
_cod_data_source_block           p21c
_cod_original_cell_volume        6853.3(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C39 H33.50 Cl2 N2 O4.75 Pd'
_cod_database_code               7202137