Coordination Polymers from Silver(I) and Bifunctional Pyridyl Ligands
Oh, Moonhyun; Stern, Charlotte L.; Mirkin, Chad A.; Inorganic Chemistry 44 (2005) 2647–2653; doi:10.1021/ic0482990

data_4300268
_publ_contact_author_address
;
 Department of Chemistry and the Center for Nanofabrication
 and Molecular Self-Assembly,
 Northwestern University,
 Evanston, Illinois 60208-3113, USA
;
_publ_contact_author_email       chadnano@northwestern.edu
_publ_contact_author_fax         847-467-5123
_publ_contact_author_name        'Chad A. Mirkin'
_publ_contact_author_phone       847-467-7302
_publ_section_title
;
 Coordination Polymers from Silver(I) and Bifunctional Pyridyl Ligands
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2647
_journal_page_last               2653
_journal_paper_doi               10.1021/ic0482990
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C21 H21 Ag F3 N2 O4.5 S2'
_chemical_formula_weight         602.39
_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                86.167(5)
_cell_angle_beta                 83.847(5)
_cell_angle_gamma                71.745(4)
_cell_formula_units_Z            2
_cell_length_a                   8.563(3)
_cell_length_b                   9.015(3)
_cell_length_c                   16.064(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1170.1(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      293(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10987
_diffrn_reflns_theta_full        28.88
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.9373
_exptl_absorpt_correction_T_min  0.8164
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.905
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0930P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                4449
_reflns_number_total             5517
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4300791
_cod_data_source_file            ic0482990si20041203_074918.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C21 H21 Ag F3 N2 O4.50 S2'
_cod_database_code               4300268