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_7235459
_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         'C38 H32 Cu N8 O6, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C38 H36 Cl2 Cu N8 O16'
_chemical_formula_weight         995.19
_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                 115.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.707(2)
_cell_length_b                   15.548(3)
_cell_length_c                   12.323(3)
_cell_measurement_reflns_used    43145
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.81
_cell_measurement_theta_min      2.33
_cell_volume                     2027.2(9)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips et al.,2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    CrystalMaker
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43145
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.81
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1022
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6297
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1125P)^2^+1.5507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.1966
_reflns_number_gt                4954
_reflns_number_total             6297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00241e2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2027.3(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7235459