Role of anions in preparing silver(i) complexes with a new multidentate ligand: polymorphs, structures and nonlinear optical properties
Jin, Feng; Yang, Xiao-Fei; Li, Sheng-Li; Zheng, Zheng; Yu, Zhi-Peng; Kong, Lin; Hao, Fu-Ying; Yang, Jia-Xiang; Wu, Jie-Ying; Tian, Yu-Peng; Zhou, Hong-Ping; CrystEngComm 14 (2012) 8409–; doi:10.1039/c2ce26145f

data_7214710
_publ_section_title
;
 Role of anions in preparing silver(i) complexes with a new multidentate
 ligand: polymorphs, structures and nonlinear optical properties
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              8409
_journal_paper_doi               10.1039/c2ce26145f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C150 H108 Ag4 N28 O16'
_chemical_formula_weight         2990.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.276(5)
_cell_angle_beta                 93.521(5)
_cell_angle_gamma                114.371(5)
_cell_formula_units_Z            1
_cell_length_a                   12.745(5)
_cell_length_b                   13.971(5)
_cell_length_c                   21.091(5)
_cell_measurement_reflns_used    4263
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.91
_cell_measurement_theta_min      2.45
_cell_volume                     3312.1(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0695
_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       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23791
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.8791
_exptl_absorpt_correction_T_min  0.8263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         11581
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                6916
_reflns_number_total             11581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26145f.txt
_cod_data_source_block           jf_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7214710