A non-platonic M4L4 complex constructed using heterotopic ligands
Hall, Gregory S.; Emerson, Adrian J.; Turner, David R.; RSC Adv. 4 (2014) 11404–; doi:10.1039/C4RA00241E

data_7235458
_publ_section_title
;
 A non-platonic M4L4 complex constructed using heterotopic ligands
;
_journal_issue                   22
_journal_name_full               'RSC Adv.'
_journal_page_first              11404
_journal_paper_doi               10.1039/C4RA00241E
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C76 H60 Cl2 Cu4 N16 O12, 2 (Cl O4)'
_chemical_formula_sum            'C76 H60 Cl4 Cu4 N16 O20'
_chemical_formula_weight         1913.36
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.273(4)
_cell_length_b                   43.561(9)
_cell_length_c                   22.573(5)
_cell_measurement_reflns_used    303280
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.61
_cell_measurement_theta_min      1.04
_cell_volume                     17495(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Australian Synchrotron MX1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            303280
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7776
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         2.094
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2314
_refine_ls_number_reflns         40546
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.345
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1128P)^2^+37.6854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2143
_reflns_number_gt                33419
_reflns_number_total             40546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00241e2.cif
_cod_data_source_block           1
_cod_original_cell_volume        17495(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7235458