Temperature-induced chiral Ag(i) coordination polymers with structural variation from 1D to 2D: synthesis, luminescence and SHG response
Cheng, Lin; Zhang, Limin; Cao, Qingna; Gou, Shaohua; Zhang, Xiuying; Fang, Lei; CrystEngComm 14 (2012) 7502–; doi:10.1039/c2ce26198g

data_7214848
_publ_section_title
;
 Temperature-induced chiral Ag(i) coordination polymers with structural
 variation from 1D to 2D: synthesis, luminescence and SHG response
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7502
_journal_paper_doi               10.1039/c2ce26198g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C36 H48 Ag2.5 Cl2.5 N8 O10'
_chemical_formula_weight         1111.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 111.7460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.966(3)
_cell_length_b                   15.116(2)
_cell_length_c                   13.0659(18)
_cell_measurement_temperature    173(2)
_cell_volume                     4396.5(10)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13341
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.7251
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         5.607
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.207
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6451
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.910
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0821
_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^)+(0.0055P)^2^+188.9285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1815
_reflns_number_gt                5641
_reflns_number_total             6451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26198g.txt
_cod_data_source_block           4
_cod_original_cell_volume        4396.5(11)
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C36 H48 Ag2.50 Cl2.50 N8 O10'
_cod_database_code               7214848