#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/89/4318993.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4318993
loop_
_publ_author_name
'Augusto Cingolani'
Effendy
'Maura Pellei'
'Claudio Pettinari'
'Carlo Santini'
'Brian W. Skelton'
'Allan H. White'
_publ_contact_author_address
;
  Department of Chemistry
  University of Western Australia
  35 Stirling Highway
  Crawley
  Western Australia 6009
  Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
 Variable Coordination Modes of NO2- in a Series of Ag(I) Complexes
 Containing Triorganophosphines, -arsines, and -stibines. Syntheses,
 Spectroscopic Characterization (IR, 1H and 31P NMR, Electrospray
 Ionization Mass), and Structures of [AgNO2(R3E)x] Adducts (E = P, As, Sb,
 x = 1-3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6633
_journal_page_last               6645
_journal_paper_doi               10.1021/ic020375g
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C18 H15 Ag N O2 P'
_chemical_formula_weight         416.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 88.281(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.1910(10)
_cell_length_b                   8.9060(10)
_cell_length_c                   18.086(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      2.0
_cell_volume                     1640.8(3)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_av_sigmaI/netI    .02
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33205
_diffrn_reflns_theta_max         37.63
_diffrn_reflns_theta_min         2.
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  .83
_exptl_absorpt_correction_T_min  .60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .2
_refine_diff_density_max         2.765
_refine_diff_density_min         -2.617
_refine_ls_extinction_coef       1227(241)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.169
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     269
_refine_ls_number_reflns         7722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .033
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .037
_refine_ls_shift/su_mean         .008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .044
_refine_ls_wR_factor_ref         .042
_reflns_d_resolution_high        .582
_reflns_d_resolution_low         10.166
_reflns_Friedel_coverage         0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              -30
_reflns_number_gt                7722
_reflns_number_total             8571
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic020375g_01.cif
_cod_data_source_block           mar7
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_formula_sum        'C18 H15 Ag1 N1 O2 P1'
_cod_database_code               4318993
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag .569754(10) .199035(12) .326073(6) .02215(5) Uani ? ? 1.00000 ? ?
P .73046(3) .11807(3) .411143(17) .01463(12) Uani ? ? 1.00000 ? ?
C11 .88999(12) .12663(14) .36348(7) .0167(4) Uani ? ? 1.00000 ? ?
C12 .91725(15) .25029(18) .31761(9) .0247(6) Uani ? ? 1.00000 ? ?
C13 1.04128(16) .2649(2) .28355(10) .0298(7) Uani ? ? 1.00000 ? ?
C14 1.13609(14) .1548(2) .29297(9) .0254(6) Uani ? ? 1.00000 ? ?
C15 1.10832(13) .03089(17) .33720(8) .0220(5) Uani ? ? 1.00000 ? ?
C16 .98637(13) .01770(15) .37351(8) .0194(5) Uani ? ? 1.00000 ? ?
C21 .75499(13) .22048(13) .49698(7) .0166(4) Uani ? ? 1.00000 ? ?
C22 .64722(14) .23978(15) .54596(8) .0201(5) Uani ? ? 1.00000 ? ?
C23 .66136(18) .31751(17) .61222(8) .0252(6) Uani ? ? 1.00000 ? ?
C24 .78189(19) .37855(18) .62938(9) .0283(7) Uani ? ? 1.00000 ? ?
C25 .88954(17) .36093(18) .58096(9) .0275(7) Uani ? ? 1.00000 ? ?
C26 .87631(15) .28180(16) .51478(8) .0221(6) Uani ? ? 1.00000 ? ?
C31 .71377(12) -.07720(13) .43984(7) .0160(4) Uani ? ? 1.00000 ? ?
C32 .70574(14) -.18574(14) .38391(7) .0189(5) Uani ? ? 1.00000 ? ?
C33 .69426(16) -.33690(15) .40213(8) .0233(6) Uani ? ? 1.00000 ? ?
C34 .68743(18) -.38100(15) .47591(9) .0267(6) Uani ? ? 1.00000 ? ?
C35 .6943(2) -.27403(17) .53197(9) .0274(7) Uani ? ? 1.00000 ? ?
C36 .70747(16) -.12220(15) .51399(7) .0218(5) Uani ? ? 1.00000 ? ?
N .49858(12) .46680(13) .24707(6) .0204(5) Uani ? ? 1.00000 ? ?
O1 .61673(12) .43770(16) .24578(8) .0316(6) Uani ? ? 1.00000 ? ?
O2 .42571(11) .37228(14) .28076(7) .0253(5) Uani ? ? 1.00000 ? ?
H12 .852(2) .324(3) .3092(15) .030(6) Uiso ? ? 1.00000 ? ?
H13 1.059(3) .341(4) .2528(18) .050(8) Uiso ? ? 1.00000 ? ?
H14 1.213(2) .156(3) .2647(14) .028(6) Uiso ? ? 1.00000 ? ?
H15 1.171(3) -.051(3) .3401(15) .037(7) Uiso ? ? 1.00000 ? ?
H16 .966(3) -.065(3) .4026(14) .033(6) Uiso ? ? 1.00000 ? ?
H22 .563(3) .199(2) .5340(15) .026(6) Uiso ? ? 1.00000 ? ?
H23 .590(3) .330(3) .6412(15) .032(6) Uiso ? ? 1.00000 ? ?
H24 .799(2) .434(3) .6732(14) .031(6) Uiso ? ? 1.00000 ? ?
H25 .974(2) .403(3) .5927(14) .031(6) Uiso ? ? 1.00000 ? ?
H26 .957(3) .263(3) .4825(15) .031(6) Uiso ? ? 1.00000 ? ?
H32 .709(2) -.156(3) .3325(12) .018(5) Uiso ? ? 1.00000 ? ?
H33 .693(2) -.412(3) .3636(13) .027(6) Uiso ? ? 1.00000 ? ?
H34 .678(3) -.483(4) .4868(17) .048(8) Uiso ? ? 1.00000 ? ?
H35 .691(3) -.297(3) .5854(16) .032(7) Uiso ? ? 1.00000 ? ?
H36 .716(3) -.045(3) .5474(15) .041(7) Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 72 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 60 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ag ? 0 4 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 4 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 8 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 4 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P Ag O1 . . . 119.05(3) ?
P Ag O2 . . . 152.75(3) ?
P Ag N . . '2 645' 106.90(3) ?
O1 Ag O2 . . . 50.45(4) ?
O1 Ag N . . '2 645' 114.72(4) ?
O2 Ag N . . '2 645' 99.87(4) ?
Ag P C11 . . . 107.58(4) ?
Ag P C21 . . . 120.71(4) ?
Ag P C31 . . . 114.28(4) ?
C11 P C21 . . . 103.83(6) ?
C11 P C31 . . . 104.45(6) ?
C21 P C31 . . . 104.41(6) ?
P C11 C12 . . . 118.16(10) ?
P C11 C16 . . . 122.11(10) ?
C12 C11 C16 . . . 119.68(12) ?
C11 C12 C13 . . . 119.70(14) ?
C11 C12 H12 . . . 120.7(15) ?
C13 C12 H12 . . . 119.6(16) ?
C12 C13 C14 . . . 120.25(16) ?
C12 C13 H13 . . . 121(2) ?
C14 C13 H13 . . . 119(2) ?
C13 C14 C15 . . . 120.07(14) ?
C13 C14 H14 . . . 120.5(16) ?
C15 C14 H14 . . . 118.8(16) ?
C14 C15 C16 . . . 120.17(13) ?
C14 C15 H15 . . . 120.3(16) ?
C16 C15 H15 . . . 119.3(16) ?
C11 C16 C15 . . . 120.09(12) ?
C11 C16 H16 . . . 118.7(16) ?
C15 C16 H16 . . . 121.2(16) ?
P C21 C22 . . . 118.34(10) ?
P C21 C26 . . . 122.41(10) ?
C22 C21 C26 . . . 119.24(12) ?
C21 C22 C23 . . . 120.32(14) ?
C21 C22 H22 . . . 119.8(15) ?
C23 C22 H22 . . . 119.8(15) ?
C22 C23 C24 . . . 120.12(15) ?
C22 C23 H23 . . . 117.6(18) ?
C24 C23 H23 . . . 122.2(18) ?
C23 C24 C25 . . . 120.11(15) ?
C23 C24 H24 . . . 125.0(15) ?
C25 C24 H24 . . . 114.9(15) ?
C24 C25 C26 . . . 120.05(15) ?
C24 C25 H25 . . . 120.6(15) ?
C26 C25 H25 . . . 119.4(15) ?
C21 C26 C25 . . . 120.16(14) ?
C21 C26 H26 . . . 121.0(16) ?
C25 C26 H26 . . . 118.7(16) ?
P C31 C32 . . . 117.34(9) ?
P C31 C36 . . . 123.22(9) ?
C32 C31 C36 . . . 119.45(11) ?
C31 C32 C33 . . . 120.17(12) ?
C31 C32 H32 . . . 120.1(14) ?
C33 C32 H32 . . . 119.8(14) ?
C32 C33 C34 . . . 120.16(13) ?
C32 C33 H33 . . . 120.3(14) ?
C34 C33 H33 . . . 119.5(14) ?
C33 C34 C35 . . . 120.17(13) ?
C33 C34 H34 . . . 118.5(18) ?
C35 C34 H34 . . . 121.3(18) ?
C34 C35 C36 . . . 119.92(14) ?
C34 C35 H35 . . . 124.9(14) ?
C36 C35 H35 . . . 115.2(14) ?
C31 C36 C35 . . . 120.13(12) ?
C31 C36 H36 . . . 114.3(18) ?
C35 C36 H36 . . . 125.5(18) ?
O1 N O2 . . . 115.35(12) ?
O1 N Ag . . '2 655' 116.15(10) ?
O2 N Ag . . '2 655' 128.34(9) ?
Ag O1 N . . . 89.88(9) ?
Ag O2 N . . . 104.26(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag P . . 2.3918(4) ?
Ag O1 . . 2.6104(14) ?
Ag O2 . . 2.2976(12) ?
Ag N . '2 645' 2.5629(12) ?
P C11 . . 1.8188(13) ?
P C21 . . 1.8242(13) ?
P C31 . . 1.8214(12) ?
C11 C12 . . 1.402(2) ?
C11 C16 . . 1.3963(18) ?
C12 C13 . . 1.395(2) ?
C12 H12 . . .95(3) ?
C13 C14 . . 1.390(2) ?
C13 H13 . . .89(3) ?
C14 C15 . . 1.388(2) ?
C14 H14 . . .93(2) ?
C15 C16 . . 1.3931(19) ?
C15 H15 . . .97(3) ?
C16 H16 . . .93(3) ?
C21 C22 . . 1.4008(19) ?
C21 C26 . . 1.398(2) ?
C22 C23 . . 1.395(2) ?
C22 H22 . . .96(3) ?
C23 C24 . . 1.387(3) ?
C23 H23 . . .89(3) ?
C24 C25 . . 1.392(2) ?
C24 H24 . . .96(3) ?
C25 C26 . . 1.399(2) ?
C25 H25 . . .97(3) ?
C26 H26 . . 1.01(3) ?
C31 C32 . . 1.4033(18) ?
C31 C36 . . 1.3992(18) ?
C32 C33 . . 1.3901(19) ?
C32 H32 . . .97(2) ?
C33 C34 . . 1.391(2) ?
C33 H33 . . .97(2) ?
C34 C35 . . 1.395(2) ?
C34 H34 . . .94(3) ?
C35 C36 . . 1.396(2) ?
C35 H35 . . .99(3) ?
C36 H36 . . .92(3) ?
N O1 . . 1.2312(17) ?
N O2 . . 1.2665(17) ?
