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_7230295
_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_moiety         'C44 H72 N4 O18 P6 Zn2, 2(H2 O)'
_chemical_formula_sum            'C44 H76 N4 O20 P6 Zn2'
_chemical_formula_weight         1297.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90
_cell_angle_beta                 92.227(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6054(8)
_cell_length_b                   16.7131(15)
_cell_length_c                   39.418(3)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.81
_cell_measurement_theta_min      2.40
_cell_volume                     5664.9(8)
_computing_cell_refinement       'APEX2  (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service(Bruker AXS)'
_computing_data_reduction        'SAINT  (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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1497
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            167545
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.04
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.800
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         10064
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+38.6779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                7417
_reflns_number_total             10064
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00072g2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7230295--7230296.cif.'
_cod_original_cell_volume        5664.9(9)
_cod_database_code               7230295
_shelx_res_checksum              1713