Mimicking cellular phospholipid bilayer packing creates predictable crystalline molecular metal–organophosphonate macrocycles and cages
Bulut, Aysun; Maares, Maria; Atak, Kaan; Zorlu, Yunus; Çoşut, Bünyemin; Zubieta, Jon; Beckmann, Jens; Haase, Hajo; Yücesan, Gündoğ; CrystEngComm 20 (2018) 2152–; doi:10.1039/C8CE00072G

data_7230296
_publ_section_title
;
 Mimicking cellular phospholipid bilayer packing creates predictable
 crystalline molecular metal--organophosphonate macrocycles and cages
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2152
_journal_paper_doi               10.1039/C8CE00072G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C40 H38 Cu2 N4 O15 P4'
_chemical_formula_weight         1065.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2017-07-22 deposited with the CCDC.
2018-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                93.658(2)
_cell_angle_beta                 94.070(2)
_cell_angle_gamma                94.367(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2401(4)
_cell_length_b                   12.5701(4)
_cell_length_c                   13.4190(5)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.43
_cell_volume                     2048.47(12)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection
'Bruker Instrument Service v2013.12.0.0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material
'PLATON V1.16 (Spek, 2009), SHELXTL V6.14 (Bruker AXS)'
_computing_structure_refinement  'SHELXTL V6.14 (Bruker AXS)'
_computing_structure_solution    'SHELXTL V6.14 (Bruker AXS)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            147459
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.24
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         10259
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0269P)^2^+3.7096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                8589
_reflns_number_total             10259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00072g2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7230295--7230296.cif.'
_cod_database_code               7230296
_shelx_res_checksum              75196