#------------------------------------------------------------------------------
#$Date: 2016-02-04 23:51:31 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175912 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/00/1540023.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_1540023
loop_
_publ_author_name
'Metherell, Alexander J.'
'Ward, Michael D.'
_publ_section_title
;
 Imposing control on self-assembly: rational design and synthesis of a
 mixed-metal, mixed-ligand coordination cage containing four types of
 component
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              910
_journal_paper_doi               10.1039/C5SC03526K
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C625 H509 B25 Cd12 F142 N145 O3 P7 Ru4'
_chemical_formula_weight         15036.86
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Efflorescent
_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
_audit_update_record
;
2015-09-17 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                81.113(4)
_cell_angle_beta                 76.270(4)
_cell_angle_gamma                68.114(4)
_cell_formula_units_Z            2
_cell_length_a                   30.518(2)
_cell_length_b                   31.449(2)
_cell_length_c                   54.722(4)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.33
_cell_measurement_theta_min      2.71
_cell_volume                     47215(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1503
_diffrn_reflns_av_unetI/netI     0.1894
_diffrn_reflns_laue_measured_fraction_full 0.961
_diffrn_reflns_laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            286355
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        50.000
_diffrn_reflns_theta_max         50.000
_diffrn_reflns_theta_min         2.132
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.378
_exptl_absorpt_correction_T_max  0.7499
_exptl_absorpt_correction_T_min  0.3832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_description       block
_exptl_crystal_F_000             15116
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeNO2, (iPr)2O'
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.812
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2718
_refine_ls_number_reflns         93244
_refine_ls_number_restraints     2482
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.2488
_refine_ls_R_factor_gt           0.1639
_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] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3963
_refine_ls_wR_factor_ref         0.4363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                43224
_reflns_number_total             93244
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc03526k2.cif
_cod_data_source_block           p-1redo_sq_d
_cod_depositor_comments          'Adding full bibliography for 1540023.cif.'
_cod_database_code               1540023
_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   0.324
_shelx_estimated_absorpt_t_max   0.551
_shelxl_version_number           2013-4
