#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:36:34 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179022 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/20/4122060.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_4122060
loop_
_publ_author_name
'Riddell, Imogen A.'
'Ronson, Tanya K.'
'Clegg, Jack K.'
'Wood, Christopher S.'
'Bilbeisi, Rana A.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Cation- and Anion-Exchanges Induce Multiple Distinct Rearrangements
 within Metallosupramolecular Architectures.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9491
_journal_page_last               9498
_journal_paper_doi               10.1021/ja504748g
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C468 H396 N72 Cd12, C2 F6 O4 S2 N, 23(P F6)'
_chemical_formula_sum            'C470 H396 Cd12 F144 N73 O4 P23 S2'
_chemical_formula_weight         11991.80
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                71.624(5)
_cell_angle_beta                 86.963(6)
_cell_angle_gamma                76.890(5)
_cell_formula_units_Z            4
_cell_length_a                   30.209(3)
_cell_length_b                   43.725(4)
_cell_length_c                   53.802(5)
_cell_measurement_reflns_used    9597
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      80.090
_cell_measurement_theta_min      6.365
_cell_volume                     65672(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_Laue_measured_fraction_full 0.893
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            154964
_diffrn_reflns_point_group_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        36.500
_diffrn_reflns_theta_max         36.369
_diffrn_reflns_theta_min         4.430
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.417
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.3053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       block
_exptl_crystal_F_000             24032
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.644
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.499
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5551
_refine_ls_number_reflns         56443
_refine_ls_number_restraints     6337
_refine_ls_restrained_S_all      1.472
_refine_ls_R_factor_all          0.1898
_refine_ls_R_factor_gt           0.1587
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.2000P)²+350.0000P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4192
_refine_ls_wR_factor_ref         0.4374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                37675
_reflns_number_total             56443
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja504748g_si_005.cif
_cod_data_source_block           jn1308
_cod_depositor_comments
'Adding full bibliography for 4122060--4122064.cif.'
_cod_original_cell_volume        65671(11)
_cod_database_code               4122060
#BEGIN Tags that were not found in dictionaries:
_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   0.341
_shelx_estimated_absorpt_t_max   0.692
_shelxl_version_number           2013-2
