Homochiral self-assembly of biocoordination polymers: anion-triggered helicity and absolute configuration inversion
Marino, Nadia; Armentano, Donatella; Pardo, Emilio; Vallejo, Julia; Neve, Francesco; Di Donna, Leonardo; De Munno, Giovanni; Chem. Sci. 6 (2015) 4300–; doi:10.1039/C5SC01089F

data_1519443
_publ_section_title
;
 Homochiral self-assembly of biocoordination polymers: anion-triggered
 helicity and absolute configuration inversion
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4300
_journal_paper_doi               10.1039/C5SC01089F
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C219 H238.34 Cu15 F45 N48 O117.67 P6 S15'
_chemical_formula_weight         7900.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-31 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.269(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.821(2)
_cell_length_b                   49.945(5)
_cell_length_c                   18.529(2)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.30
_cell_volume                     15661(3)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            560634
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal-block
_exptl_crystal_F_000             7999
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.786
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3948
_refine_ls_number_reflns         67880
_refine_ls_number_restraints     853
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1152P)^2^+1.9179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                58807
_reflns_number_total             67880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01089f2.cif
_cod_data_source_block           2M
_cod_depositor_comments
'Adding full bibliography for 1519442--1519443.cif.'
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1519443