An extended framework of cages formed of pre-synthesised and functionalised heterometallic cages
Whitehead, George F. S.; Teat, Simon J.; Gagnon, Kevin J.; Timco, Grigore A.; Winpenny, Richard E. P.; Chemical Communications (Cambridge, United Kingdom) 51 (2015) 3533–3536; doi:10.1039/c4cc10035b

data_7116556
_publ_section_title
;
 An extended framework of cages formed of pre-synthesised and
 functionalised heterometallic cages
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   17
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              3533
_journal_page_last               3536
_journal_paper_doi               10.1039/c4cc10035b
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'C306 H510 Co2 Cr21 F24 Fe4 N6 Ni3 O122, 3(C6 H16 N)'
_chemical_formula_sum            'C324 H558 Co2 Cr21 F24 Fe4 N9 Ni3 O122'
_chemical_formula_weight         8596.95
_chemical_name_systematic
({[nPr2NH2][Cr7NiF8(O2CCtBu)14(O2CC5H4N)2]}3{[Fe2CoO(O2CtBu)6]}2)n
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-12-12T15:06:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2014-12-15 deposited with the CCDC.
2015-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.799(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   63.4959(10)
_cell_length_b                   38.2021(7)
_cell_length_c                   71.4099(11)
_cell_measurement_reflns_used    46322
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.907
_cell_measurement_theta_min      2.376
_cell_volume                     157244(5)
_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
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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        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-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.218
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'abstract diffractometer'
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'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
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_diffrn_orient_matrix_UB_11      0.0147269
_diffrn_orient_matrix_UB_12      0.0125755
_diffrn_orient_matrix_UB_13      0.0007415
_diffrn_orient_matrix_UB_21      -0.0057366
_diffrn_orient_matrix_UB_22      0.0231159
_diffrn_orient_matrix_UB_23      0.0037732
_diffrn_orient_matrix_UB_31      0.0084485
_diffrn_orient_matrix_UB_32      -0.0062548
_diffrn_orient_matrix_UB_33      0.0154791
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.0333
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_diffrn_reflns_av_unetI/netI     0.1204
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_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
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_diffrn_reflns_point_group_measured_fraction_full 0.218
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        38.315
_diffrn_reflns_theta_max         21.986
_diffrn_reflns_theta_min         4.237
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.45478
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_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            Green-brown
_exptl_crystal_density_diffrn    0.726
_exptl_crystal_description       'elongated plate'
_exptl_crystal_F_000             36024.0
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_platon_squeeze_details
;
;
_refine_diff_density_max         0.54
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         31071
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_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.1083
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2921
_refine_ls_wR_factor_ref         0.3323
_reflns_Friedel_coverage         0
_reflns_number_gt                20393
_reflns_number_total             31071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc10035b2.cif
_cod_data_source_block           testnew
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7116556