#------------------------------------------------------------------------------
#$Date: 2019-11-25 09:06:27 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240576 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/99/4129964.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4129964
loop_
_publ_author_name
'Howlader, Prodip'
'Das, Paramita'
'Zangrando, Ennio'
'Mukherjee, Partha Sarathi'
_publ_section_title
;
 Urea-Functionalized Self-Assembled Molecular Prism for Heterogeneous
 Catalysis in Water.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1668
_journal_page_last               1676
_journal_paper_doi               10.1021/jacs.5b12237
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C180 H150 N66 O12 Pd6, 5(N O3), 3(O) '
_chemical_formula_sum            'C180 H150 N71 O30 Pd6'
_chemical_formula_weight         4426.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 102.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.425(5)
_cell_length_b                   31.580(6)
_cell_length_c                   47.448(10)
_cell_measurement_reflns_used    53331
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.563
_cell_measurement_theta_min      2.934
_cell_volume                     37256(14)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Elettra XRD1 Data Colelction SW'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx Version 2013.2 (Farrugia, 2012)'
_computing_structure_refinement  'SHELX2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELX2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'rotating crystal'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7000
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            169877
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         22.857
_diffrn_reflns_theta_min         0.768
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    0.789
_exptl_crystal_description       Block
_exptl_crystal_F_000             8972
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
;
_refine_diff_density_max         1.872
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2405
_refine_ls_number_reflns         51867
_refine_ls_number_restraints     295
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2272
_refine_ls_wR_factor_ref         0.2459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                31216
_reflns_number_total             53331
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b12237_si_004.cif
_cod_data_source_block           P
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4129964
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
