Molecular tectonics: homochiral coordination polymers based on pyridyl-substituted cyclic tetrapeptides
Ganß, Alexander; Xu, Chaojie; Guenet, Aurélie; Kelm, Harald; Kyritsakas, Nathalie; Planeix, Jean-Marc; Kubik, Stefan; Hosseini, Mir Wais; CrystEngComm 18 (2016) 7685–; doi:10.1039/C6CE01944G

data_7226570
_publ_section_title
;
 Molecular tectonics: homochiral coordination polymers based on
 pyridyl-substituted cyclic tetrapeptides
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7685
_journal_paper_doi               10.1039/C6CE01944G
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C66 H66 Cl6 Hg3 N18 O12, 3(C H4 O)'
_chemical_formula_sum            'C69 H78 Cl6 Hg3 N18 O15'
_chemical_formula_weight         2213.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-04-08 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5415(4)
_cell_length_b                   23.0604(13)
_cell_length_c                   35.4200(14)
_cell_measurement_reflns_used    14000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     8610.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0290
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.793
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            14589
_diffrn_reflns_point_group_measured_fraction_full 0.846
_diffrn_reflns_point_group_measured_fraction_max 0.700
_diffrn_reflns_theta_full        25.142
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.766
_exptl_absorpt_coefficient_mu    5.591
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.896
_refine_diff_density_min         -4.761
_refine_diff_density_rms         0.251
_refine_ls_abs_structure_details
;
 Flack x determined using 2547 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6830
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+595.0108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2076
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_full    0.752
_reflns_Friedel_fraction_max     0.611
_reflns_number_gt                6612
_reflns_number_total             6830
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01944g2.cif
_cod_data_source_block           2-HgCl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226566--7226570.cif.
;
_cod_database_code               7226570
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.767
_shelxl_version_number           2014/6
_shelx_res_checksum              94555