#------------------------------------------------------------------------------
#$Date: 2016-03-04 11:39:05 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177405 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/48/4124879.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_4124879
loop_
_publ_author_name
'Mosquera, Jesús'
'Ronson, Tanya K.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Subcomponent Flexibility Enables Conversion between D4-Symmetric
 Cd(II)8L8 and T-Symmetric Cd(II)4L4 Assemblies.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1812
_journal_page_last               1815
_journal_paper_doi               10.1021/jacs.5b12955
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
'C352 H336 Cd8 N48 O24, 16(C F3 O3 S), 15.5(C2 H3 N)'
_chemical_formula_sum            'C399 H382.5 Cd8 F48 N63.5 O72 S16'
_chemical_formula_weight         9543.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 119.129(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   90.538(7)
_cell_length_b                   27.809(2)
_cell_length_c                   48.343(3)
_cell_measurement_reflns_used    47815
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      46.6810
_cell_measurement_theta_min      1.9210
_cell_volume                     106323(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0994
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       69
_diffrn_reflns_limit_h_min       -82
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            267920
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        44.492
_diffrn_reflns_theta_max         44.492
_diffrn_reflns_theta_min         1.684
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       block
_exptl_crystal_F_000             38952
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.504
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5204
_refine_ls_number_reflns         41793
_refine_ls_number_restraints     12757
_refine_ls_restrained_S_all      1.293
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.1192
_refine_ls_shift/su_max          0.001
_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          0.3429
_refine_ls_wR_factor_ref         0.3588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28657
_reflns_number_total             41793
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b12955_si_003.cif
_cod_data_source_block           jnb16_sqd
_cod_depositor_comments
'Adding full bibliography for 4124879--4124880.cif.'
_cod_original_cell_volume        106326(14)
_cod_original_formula_sum        'C399 H382.50 Cd8 F48 N63.50 O72 S16'
_cod_database_code               4124879
_shelx_shelxl_version_number     2014/7
_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   0.416
_shelx_estimated_absorpt_t_max   0.863
_platon_squeeze_void_probe_radius 1.20
