1,1'-Bis(pyrazol-3-yl)ferrocene: A Clip Ligand That Forms Supramolecular Aggregates and Prismatic Hexanuclear Coinage Metal Complexes.
Veronelli, Mattia; Dechert, Sebastian; Demeshko, Serhiy; Meyer, Franc; Inorganic chemistry 54 (2015) 6917–6927; doi:10.1021/acs.inorgchem.5b00898

data_4343456
_publ_section_title
;
 1,1'-Bis(pyrazol-3-yl)ferrocene: A Clip Ligand That Forms Supramolecular
 Aggregates and Prismatic Hexanuclear Coinage Metal Complexes.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6917
_journal_page_last               6927
_journal_paper_doi               10.1021/acs.inorgchem.5b00898
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C54 H48 Cu6 Fe3 N12, 0.5(C4 H10 O)'
_chemical_formula_sum            'C56 H53 Cu6 Fe3 N12 O0.5'
_chemical_formula_weight         1450.89
_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
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_cell_angle_beta                 85.338(2)
_cell_angle_gamma                84.749(2)
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_cell_length_a                   13.6532(3)
_cell_length_b                   14.9651(4)
_cell_length_c                   25.3487(6)
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_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.615
_cell_measurement_theta_min      1.391
_cell_volume                     5049.5(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
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_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_max         25.615
_diffrn_reflns_theta_min         1.391
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.7188
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
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_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1424
_refine_ls_number_reflns         19004
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                15542
_reflns_number_total             19004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00898_si_002.cif
_cod_data_source_block           Cu6LH3-mv242
_cod_depositor_comments
'Adding full bibliography for 4343454--4343457.cif.'
_cod_original_formula_sum        'C56 H53 Cu6 Fe3 N12 O0.50'
_cod_database_code               4343456
_shelx_estimated_absorpt_t_min   0.487
_shelx_estimated_absorpt_t_max   0.730
_shelxl_version_number           2013-4
_shelx_res_checksum              61803
_shelx_hkl_checksum              12120