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_4507984
_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         'C24 H22 Ag2 N10, 2(B F4)'
_chemical_formula_sum            'C24 H22 Ag2 B2 F8 N10'
_chemical_formula_weight         839.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.839(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.961(3)
_cell_length_b                   10.587(3)
_cell_length_c                   13.730(4)
_cell_measurement_reflns_used    1186
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      23.656
_cell_measurement_theta_min      2.429
_cell_volume                     1447.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9150
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  0.8461
_exptl_absorpt_correction_T_min  0.7518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                1926
_reflns_number_total             3478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400636a_si_001.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4507984