Self-assembly, reorganization, and photophysical properties of silver(I)-Schiff-base molecular rectangle and polymeric array species.
Wu, Huang-Chun; Thanasekaran, P.; Tsai, Chi-Hwe; Wu, Jing-Yun; Huang, Sheng-Ming; Wen, Yuh-Sheng; Lu, Kuang-Lieh; Inorganic chemistry 45 (2006) 295–303; doi:10.1021/ic051235k

data_4340267
_publ_section_title
;
 Self-assembly, reorganization, and photophysical properties of
 silver(I)-Schiff-base molecular rectangle and polymeric array species.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              295
_journal_page_last               303
_journal_paper_doi               10.1021/ic051235k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C52.25 H48 Ag2 Cl1.5 N8 O8'
_chemical_formula_weight         1184.90
_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                 102.258(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.4902(4)
_cell_length_b                   27.4260(10)
_cell_length_c                   29.1409(10)
_cell_measurement_reflns_used    1152
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      12.59
_cell_measurement_theta_min      2.71
_cell_volume                     10535.8(6)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.2540
_diffrn_reflns_av_sigmaI/netI    0.9072
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            50840
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4808
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00089(5)
_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   0.663
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         9239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.663
_refine_ls_R_factor_all          0.3308
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          1.861
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0842P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.2130
_reflns_number_gt                1629
_reflns_number_total             9239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051235ksi20050725_062431.cif
_cod_data_source_block           i6423_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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      C2/c
_cod_original_formula_sum        'C52.25 H48 Ag2 Cl1.50 N8 O8'
_cod_database_code               4340267