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_4308557
_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_moiety
'C72 H68 Ag4 B F4 N8 O8 P4, 3(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C80 H80 Ag4 B4 F16 N12 O8 P4'
_chemical_formula_weight         2240.16
_chemical_name_systematic
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 ? 
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_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.565(2)
_cell_length_b                   20.999(3)
_cell_length_c                   28.131(4)
_cell_measurement_reflns_used    6479
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      19.00
_cell_measurement_theta_min      2.34
_cell_volume                     9195(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0836
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            67540
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.9601
_exptl_absorpt_correction_T_min  0.8507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1147
_refine_ls_number_reflns         13167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+25.0027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                11926
_reflns_number_total             13167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0486365si20040928_045440_3.cif
_cod_data_source_block           kk44
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4308557