Tuning of the Properties of Transition-Metal Bispidine Complexes by Variation of the Basicity of the Aromatic Donor Groups
Peter Comba; Michael Morgen; Hubert Wadepohl; Inorganic Chemistry 52 (2013) 6481–6501; doi:10.1021/ic4004214

data_4335073
_publ_section_title
;
 Tuning of the Properties of Transition-Metal Bispidine Complexes by
 Variation of the Basicity of the Aromatic Donor Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6481
_journal_page_last               6501
_journal_paper_doi               10.1021/ic4004214
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C27 H35 Cl2 Cu N8 O19.5'
_chemical_formula_weight         918.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_audit_update_record             'Thu Nov  8 16:01:03 CET 2012'
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_cell_angle_gamma                113.549(12)
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_cell_length_c                   14.054(7)
_cell_measurement_reflns_used    6060
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.20
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_computing_cell_refinement
;
SAINT 8.x (Bruker AXS, 1997-2011). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
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'encif (Wadepohl, 2012); encifer 1.4 (CCDC, 2011)'
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_diffrn_ambient_environment      'perfluoro polyether oil'
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_diffrn_measured_fraction_theta_max 0.991
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'sealed X-Ray tube (Mo)'
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_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (Sheldrick & Bruker AXS, 2004-2008)
;
_exptl_crystal_colour            blue
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
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_refine_diff_density_min         -1.144
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_refine_ls_R_factor_gt           0.0530
_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^)+(0.0626P)^2^+2.8971P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6232
_reflns_number_total             8641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic4004214_si_005_5.cif
_cod_data_source_block           co_mimo66
_cod_original_cell_volume        1812.3(17)
_cod_original_formula_sum        'C27 H35 Cl2 Cu N8 O19.50'
_cod_database_code               4335073
_audit_block_refno               1584
_audit_block_usercomment         Mimo_480
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.951
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_shelx_res_checksum              58811