#------------------------------------------------------------------------------
#$Date: 2015-09-04 21:02:48 +0300 (Fri, 04 Sep 2015) $
#$Revision: 154250 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/43/4124354.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_4124354
loop_
_publ_author_name
'Bhat, Imtiyaz Ahmad'
'Samanta, Dipak'
'Mukherjee, Partha Sarathi'
_publ_section_title
;
 A Pd24 Pregnant Molecular Nanoball: Self-Templated Stellation by Precise
 Mapping of Coordination Sites.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9497
_journal_page_last               9502
_journal_paper_doi               10.1021/jacs.5b06628
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C720 H440 N168 Pd24, 48(N O3), 433(H2 O)'
_chemical_formula_sum            'C720 H1306 N216 O577 Pd24'
_chemical_formula_weight         24774.9375
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   36.935(5)
_cell_length_b                   36.935(5)
_cell_length_c                   53.156(11)
_cell_measurement_reflns_used    25183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      1.9
_cell_volume                     72515(2)
_computing_cell_refinement       'Bruker saint'
_computing_data_collection       'Bruker kappa Apex-II ccd'
_computing_data_reduction        'Bruker saint'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  WinGXv1.80.05
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXL-2013
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.758
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_laue_measured_fraction_full 0.758
_diffrn_reflns_laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            176865
_diffrn_reflns_point_group_measured_fraction_full 0.758
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.100
_diffrn_reflns_theta_min         1.888
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.996
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             25708
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
433(H2O) molecules has been squeezed per unit formulla.
;
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         25183
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_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          0.2436
_refine_ls_wR_factor_ref         0.2698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13220
_reflns_number_total             25183
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b06628_si_002.cif
_cod_data_source_block           Complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        72515(25)
_cod_database_code               4124354
_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.
;
_shelx_estimated_absorpt_t_min   0.996
_shelx_estimated_absorpt_t_max   0.998
_shelxl_version_number           2013-4
