Crown-ether functionalised second coordination sphere palladium catalysts by molecular imprinting
Viton, Florian; White, Peter S.; Gagné, Michel R.; Chemical Communications (Cambridge, United Kingdom)  (2003) 3040–3041; doi:10.1039/b309072h

data_7113596
_publ_section_title
;
 Crown-ether functionalised second coordination sphere palladium
 catalysts by molecular imprinting
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   24
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              3040
_journal_page_last               3041
_journal_paper_doi               10.1039/b309072h
_journal_year                    2003
_chemical_formula_moiety         'C32 H26 N2 O7 P2 Pd '
_chemical_formula_sum            'C32 H26 N2 O7 P2 Pd'
_chemical_formula_weight         718.91
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   17.173(3)
_cell_length_b                   17.584(3)
_cell_length_c                   20.164(3)
_cell_measurement_reflns_used    5073
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.50
_cell_volume                     6088.9(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT/NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Bruker SMART 1K'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            55123
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.77
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       plate
_exptl_crystal_F_000             2907.28
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.81
_refine_ls_extinction_coef       0.31(12)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   2.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         3951
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     1/(\s^2^(F)+0.0000F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.056
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          3967
_reflns_number_total             5389
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_duplicate_entry             7103906
_cod_data_source_file            b309072h.txt
_cod_data_source_block           c03036
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        6088.8(18)
_cod_original_formula_sum        'C32 H26 N2 O7 P2 Pd '
_cod_database_code               7113596