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_1519442
_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_moiety
'C68 H69 Cl Cu5 N16 O23 P2, 4(Cl O4), 9(H2 O)'
_chemical_formula_sum            'C68 H87 Cl5 Cu5 N16 O48 P2'
_chemical_formula_weight         2453.42
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-31 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   18.8700(14)
_cell_length_c                   30.286(2)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      69.72
_cell_measurement_theta_min      3.06
_cell_volume                     9390.5(12)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            73258
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.239
_diffrn_reflns_theta_min         2.759
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.827
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5004
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.015(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1379
_refine_ls_number_reflns         16885
_refine_ls_number_restraints     335
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0356P)^2^+7.1058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0723
_reflns_Friedel_coverage         0.837
_reflns_friedel_fraction_full    0.998
_reflns_friedel_fraction_max     0.996
_reflns_number_gt                15993
_reflns_number_total             16885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01089f2.cif
_cod_data_source_block           cyt4
_cod_depositor_comments
'Adding full bibliography for 1519442--1519443.cif.'
_cod_database_code               1519442
_shelxl_version_number           2013-4
_shelx_res_checksum              10523
_shelx_hkl_checksum              94003