Mixed Metal Multinuclear Cr(III) Cage Compounds and Coordination Polymers Based on Unsubstituted Phenolate: Design, Synthesis, Mechanism, and Properties
Crochet, Aurélien; Brog, Jean-Pierre; Fromm, Katharina M.; Crystal Growth & Design 16 (2016) 189–; doi:10.1021/acs.cgd.5b01084

data_4513731
_publ_section_title
;
 Mixed Metal Multinuclear Cr(III) Cage Compounds and Coordination Polymers
 Based on Unsubstituted Phenolate: Design, Synthesis, Mechanism, and
 Properties
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              189
_journal_paper_doi               10.1021/acs.cgd.5b01084
_journal_volume                  16
_journal_year                    2016
_chemical_formula_moiety         'C72 H96 Cl2 Cr4 Li6 O22, 2(C4 H8 O)'
_chemical_formula_sum            'C80 H112 Cl2 Cr4 Li6 O24'
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_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   mixed
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 109.4220(10)
_cell_angle_gamma                115.8690(10)
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      1.59
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_computing_cell_refinement       'X-Area (Stoe & Cie, 2009)'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
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_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.981
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.981
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_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.523
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.4304
_exptl_absorpt_correction_T_min  0.4184
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   X-Shape
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             932
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_refine_diff_density_max         2.085
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0789
_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/[\s^2^(Fo^2^)+(0.0677P)^2^+12.4497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.1862
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_reflns_number_gt                6514
_reflns_number_total             7833
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            5.cif
_cod_data_source_block           tetramer_of_Cr
_cod_depositor_comments
'Adding full bibliography for 4513725--4513731.cif.'
_cod_original_cell_volume        2266.22(9)
_cod_database_code               4513731
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              84162
_shelx_hkl_checksum              56078