Helices versus Zigzag Chains: One-Dimensional Coordination Polymers of AgIand Bis(4-pyridyl)amine
Cordes, David B.; Hanton, Lyall R.; Spicer, Mark D.; Inorganic Chemistry 45 (2006) 7651–7664; doi:10.1021/ic060487y

data_4332536
_publ_section_title
;
 Helices versus Zigzag Chains:&#x00A0; One-Dimensional Coordination
 Polymers of AgIand Bis(4-pyridyl)amine
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7651
_journal_page_last               7664
_journal_paper_doi               10.1021/ic060487y
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H9 Ag N3, Cl O4'
_chemical_formula_sum            'C10 H9 Ag Cl N3 O4'
_chemical_formula_weight         378.52
_chemical_name_common            DCBACH
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      179
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2005-08-18T16:06:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            6
_cell_length_a                   8.0101(3)
_cell_length_b                   8.0101(3)
_cell_length_c                   33.3449(10)
_cell_measurement_reflns_used    6391
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     1852.83(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.82657E-2
_diffrn_orient_matrix_UB_12      0.128396
_diffrn_orient_matrix_UB_13      0.23124E-2
_diffrn_orient_matrix_UB_21      0.132065
_diffrn_orient_matrix_UB_22      0.633299E-1
_diffrn_orient_matrix_UB_23      -0.120083E-1
_diffrn_orient_matrix_UB_31      -0.572231E-1
_diffrn_orient_matrix_UB_32      -0.169055E-1
_diffrn_orient_matrix_UB_33      -0.27383E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            8938
_diffrn_reflns_theta_full        30.22
_diffrn_reflns_theta_max         30.22
_diffrn_reflns_theta_min         3
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.862
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881.  598 Friedel pairs'
_refine_ls_abs_structure_Flack   0.55(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.623
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.623
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 [0.00000+1.00000exp(3.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0400+1.1244*P+(0.0248P)^2^+0.0000sin\q/\l]
 where P = 0.10000Fo^2^ + 0.90000Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                1464
_reflns_number_total             1764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060487ysup1.cif
_cod_data_source_block           lh31a
_cod_original_cell_volume        1852.68(10)
_cod_original_sg_symbol_Hall     'P 65 2 (001)'
_cod_database_code               4332536