Anion-Dependent Silver(I) Coordination Polymers of the Tridentate Pyridylphosphonite: PPh(3-OCH2C5H4N)2
Rodney P. Feazell; Cody E. Carson; Kevin K. Klausmeyer; Inorganic Chemistry 44 (2005) 996–1005; doi:10.1021/ic0486365

data_4308556
_publ_section_title
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Anion-Dependent Silver(I) Coordination Polymers of the Tridentate
Pyridylphosphonite: PPh(3-OCH2C5H4N)2
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              996
_journal_page_last               1005
_journal_paper_doi               10.1021/ic0486365
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum
'C21.24 H19.27 Ag2 Cl1.61 F5.99 N2.22 O7.99 P S2'
_chemical_formula_weight         914.92
_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                94.502(5)
_cell_angle_beta                 100.834(5)
_cell_angle_gamma                93.599(4)
_cell_formula_units_Z            2
_cell_length_a                   10.8716(9)
_cell_length_b                   11.9998(9)
_cell_length_c                   12.1706(10)
_cell_measurement_reflns_used    4214
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.87
_cell_volume                     1549.7(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINTPLUS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20219
_diffrn_reflns_theta_full        31.20
_diffrn_reflns_theta_max         31.20
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             897
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.081
_refine_diff_density_max         1.618
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         9442
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0459
_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 w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.9482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                6589
_reflns_number_total             9442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0486365si20040928_045440_2.cif
_cod_data_source_block           kk41
_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 
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_cod_database_code               4308556