Control of Complex Formation through Peripheral Substituents in Click-Tripodal Ligands: Structural Diversity in Homo- and Heterodinuclear Cobalt-Azido Complexes.
Sommer, Michael G.; Marx, Raphael; Schweinfurth, David; Rechkemmer, Yvonne; Neugebauer, Petr; van der Meer, Margarethe; Hohloch, Stephan; Demeshko, Serhiy; Meyer, Franc; van Slageren, Joris; Sarkar, Biprajit; Inorganic chemistry 56 (2017) 402–413; doi:10.1021/acs.inorgchem.6b02330

data_4344967
_publ_section_title
;
 Control of Complex Formation through Peripheral Substituents in
 Click-Tripodal Ligands: Structural Diversity in Homo- and Heterodinuclear
 Cobalt-Azido Complexes.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              402
_journal_page_last               413
_journal_paper_doi               10.1021/acs.inorgchem.6b02330
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C66 H69 Cl2 Cu2 N29 O8'
_chemical_formula_weight         1594.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.070(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9577(6)
_cell_length_b                   25.9892(14)
_cell_length_c                   12.0161(6)
_cell_measurement_reflns_used    7596
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      1.57
_cell_volume                     3733.6(3)
_computing_cell_refinement       'Bruker ApexII suite, 2008'
_computing_data_collection       'Bruker ApexII suite, 2008'
_computing_data_reduction        'Bruker ApexII suite, 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa ApexII duo'
_diffrn_measurement_method       'omega psi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            67219
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.601
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         9319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+4.4092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                7596
_reflns_number_total             9319
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b02330_si_002.cif
_cod_data_source_block           sarb01
_cod_depositor_comments
'Adding full bibliography for 4344962--4344968.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4344967