Formation of Disilver(I) Metallacycle and One-Dimensional Polymeric Chain from the Same Mononuclear Building Block: Assembly Mechanism upon Crystallization
Chen, Chun-Long; Yu, Zhi-Quan; Zhang, Qian; Pan, Mei; Zhang, Jian-Yong; Zhao, Cun-Yuan; Su, Cheng-Yong; Crystal Growth & Design 8 (2008) 897–; doi:10.1021/cg070634i

data_4503152
_publ_section_title
;
 Formation of Disilver(I) Metallacycle and One-Dimensional Polymeric Chain
 from the Same Mononuclear Building Block: Assembly Mechanism upon
 Crystallization
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              897
_journal_paper_doi               10.1021/cg070634i
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C48 H43 Ag2 F6 N5 O6 S6'
_chemical_formula_weight         1307.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 103.184(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.882(3)
_cell_length_b                   15.122(2)
_cell_length_c                   17.797(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5471.8(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker CCD'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17099
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.8463
_exptl_absorpt_correction_T_min  0.6307
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.880
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0318(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5980
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+15.1911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1707
_reflns_number_gt                4148
_reflns_number_total             5980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070634i-file002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5472.1(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4503152