A heterometallic macrocycle as a redox-controlled molecular hinge.
Schouwey, Clément; Papmeyer, Marcus; Scopelliti, Rosario; Severin, Kay; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2252–2258; doi:10.1039/c4dt03331k

data_7033453
_publ_section_title
;
 A heterometallic macrocycle as a redox-controlled molecular hinge.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2252
_journal_page_last               2258
_journal_paper_doi               10.1039/c4dt03331k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C114 H96 Cl2 Cu2 N8 P4 Pt2, 2(B F4)'
_chemical_formula_sum            'C114 H96 B2 Cl2 Cu2 F8 N8 P4 Pt2'
_chemical_formula_weight         2463.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-29 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                97.000(12)
_cell_angle_beta                 94.811(9)
_cell_angle_gamma                98.134(12)
_cell_formula_units_Z            4
_cell_length_a                   20.670(3)
_cell_length_b                   24.221(3)
_cell_length_c                   24.333(3)
_cell_measurement_reflns_used    321
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     11906(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            90411
_diffrn_reflns_theta_full        21.26
_diffrn_reflns_theta_max         21.26
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.853
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.5769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4904
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.341
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2571
_refine_ls_number_reflns         26157
_refine_ls_number_restraints     1903
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.1174
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+898.3470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2663
_refine_ls_wR_factor_ref         0.2801
_reflns_number_gt                18725
_reflns_number_total             26157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03331k1.cif
_cod_data_source_block           cs-361cu
_cod_depositor_comments
'Adding full bibliography for 7033452--7033453.cif.'
_cod_database_code               7033453