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_4507986
_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_formula_moiety         'C16 H19 Ag N5, B F4'
_chemical_formula_sum            'C16 H19 Ag B F4 N5'
_chemical_formula_weight         476.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.317(16)
_cell_length_b                   13.148(12)
_cell_length_c                   9.133(9)
_cell_measurement_reflns_used    5421
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.692
_cell_measurement_theta_min      2.352
_cell_volume                     2079(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(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       '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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3623
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.7577
_exptl_absorpt_correction_T_min  0.7442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3623
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1126P)^2^+0.2112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1842
_reflns_number_gt                2957
_reflns_number_total             3623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400636a_si_001.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               4507986