Self-Assembly of Silver(I) and Ditopic Heteroscorpionate Ligands. Spontaneous Chiral Resolution in Helices and Sequence Isomerism in Coordination Polymers
Durá Gema; Carrión M. Carmen; Jalón Félix A.; Rodríguez, Ana M.; Manzano, Blanca R.; Crystal Growth & Design 13 (2013) 3275–; doi:10.1021/cg400636a

data_4507985
_publ_section_title
;
 Self-Assembly of Silver(I) and Ditopic Heteroscorpionate Ligands.
 Spontaneous Chiral Resolution in Helices and Sequence Isomerism in
 Coordination Polymers
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3275
_journal_paper_doi               10.1021/cg400636a
_journal_volume                  13
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H19 Ag N5, B F4, 0.5(C4 H8 O)'
_chemical_formula_sum            'C18 H23 Ag B F4 N5 O0.5'
_chemical_formula_weight         512.09
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 116.311(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4083(9)
_cell_length_b                   14.0861(10)
_cell_length_c                   14.0815(8)
_cell_measurement_reflns_used    694
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      16.812
_cell_measurement_theta_min      2.267
_cell_volume                     2384.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      260(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi 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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.1339
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11412
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.9007
_exptl_absorpt_correction_T_min  0.8214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8070
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2084
_refine_ls_wR_factor_ref         0.2508
_reflns_number_gt                4780
_reflns_number_total             8070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400636a_si_001.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C18 H23 Ag B F4 N5 O0.50'
_cod_database_code               4507985