Temperature-induced one-dimensional chiral Ag(i) linear chains and left-handed 21helices: DFT studies, luminescence and SHG response
Cheng, Lin; Wang, Jun; Qi, Qi; Zhang, Xiuying; Yu, Haiyan; Gou, Shaohua; Fang, Lei; CrystEngComm 16 (2014) 10056–; doi:10.1039/C4CE01601G

data_7218091
_publ_section_title
;
 Temperature-induced one-dimensional chiral Ag(i) linear chains and
 left-handed 21helices: DFT studies, luminescence and SHG response
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              10056
_journal_paper_doi               10.1039/C4CE01601G
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C32 H32 Ag N4 O2, Cl O4, 3(H2 O)'
_chemical_formula_sum            'C32 H38 Ag Cl N4 O9'
_chemical_formula_weight         765.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   10.9131(16)
_cell_length_b                   13.0435(19)
_cell_length_c                   22.908(4)
_cell_measurement_reflns_used    895
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.40
_cell_volume                     3260.8(9)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997);
PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14967
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.8096
_exptl_absorpt_correction_T_min  0.7929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5591
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0101P)^2^+21.8553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                4214
_reflns_number_total             5591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01601g2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7218088--7218091.cif.'
_cod_original_cell_volume        3260.8(8)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7218091