#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/89/4318995.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_4318995
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            'C21 H21 Ag N O2 P'
_chemical_formula_weight         458.25
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   13.467(6)
_cell_length_b                   14.127(7)
_cell_length_c                   20.298(5)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.6
_cell_measurement_theta_min      18.6
_cell_volume                     3862(3)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
CAD4  diffractometer
;
_diffrn_measurement_method       '2θ-ω scans'
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .027
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            119730
_diffrn_reflns_reduction_process perpendicular_monochr-Lp
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  .72
_exptl_absorpt_correction_T_min  .60
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
XTAL absorb
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          .67
_exptl_crystal_size_mid          .58
_exptl_crystal_size_min          .34
_refine_diff_density_max         .482
_refine_diff_density_min         -.606
_refine_ls_goodness_of_fit_all   .053
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3556
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .069
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .069
_refine_ls_wR_factor_ref         .044
_reflns_d_resolution_high        .711
_reflns_d_resolution_low         10.128
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                3556
_reflns_number_observed          3556
_reflns_number_total             5628
_reflns_threshold_expression     'I    > 2.00 sig(I   )'
_cod_data_source_file            ic020375g_03.cif
_cod_data_source_block           cp15
_cod_original_sg_symbol_Hall     -p_2n_2ab
_cod_original_formula_sum        'C21 H21 Ag1 N1 O2 P1'
_cod_database_code               4318995
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
-x,+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,+z
+x,-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 .28927(2) .46177(2) .289280(10) .05974(17) Uani ? ? 1.00000 ? ?
N0 .4198(3) .4626(4) .18422(19) .095(3) Uani ? ? 1.00000 ? ?
O1 .3786(2) .3925(2) .20778(14) .091(2) Uani ? ? 1.00000 ? ?
O2 .3969(3) .5379(3) .21128(16) .099(2) Uani ? ? 1.00000 ? ?
P1 .17126(5) .48232(5) .37415(3) .0383(4) Uani ? ? 1.00000 ? ?
C111 .13161(19) .60479(18) .38653(13) .0382(14) Uani ? ? 1.00000 ? ?
C112 .1131(2) .66452(19) .33297(14) .0429(15) Uani ? ? 1.00000 ? ?
C1121 .1303(3) .6346(2) .26213(16) .058(2) Uani ? ? 1.00000 ? ?
C113 .0771(2) .7551(2) .34538(17) .0519(18) Uani ? ? 1.00000 ? ?
C114 .0621(2) .7866(2) .40861(19) .058(2) Uani ? ? 1.00000 ? ?
C115 .0830(2) .7292(2) .46119(16) .0571(19) Uani ? ? 1.00000 ? ?
C116 .1162(2) .6384(2) .45031(14) .0473(16) Uani ? ? 1.00000 ? ?
C121 .05442(19) .41871(19) .36076(13) .0390(14) Uani ? ? 1.00000 ? ?
C122 .0551(2) .32280(19) .34169(14) .0450(16) Uani ? ? 1.00000 ? ?
C1221 .1498(3) .2673(2) .33289(18) .061(2) Uani ? ? 1.00000 ? ?
C123 -.0358(3) .2782(2) .33231(16) .0548(18) Uani ? ? 1.00000 ? ?
C124 -.1244(2) .3261(2) .34044(16) .057(2) Uani ? ? 1.00000 ? ?
C125 -.1245(2) .4197(2) .35802(16) .0529(18) Uani ? ? 1.00000 ? ?
C126 -.0352(2) .46541(19) .36845(15) .0463(16) Uani ? ? 1.00000 ? ?
C131 .2142(2) .44362(19) .45526(14) .0407(14) Uani ? ? 1.00000 ? ?
C132 .3028(2) .4807(2) .48168(16) .0467(16) Uani ? ? 1.00000 ? ?
C1321 .3646(3) .5525(2) .44650(19) .064(2) Uani ? ? 1.00000 ? ?
C133 .3318(2) .4494(2) .54379(16) .0554(18) Uani ? ? 1.00000 ? ?
C134 .2771(3) .3842(3) .57818(15) .060(2) Uani ? ? 1.00000 ? ?
C135 .1908(3) .3471(2) .55247(16) .058(2) Uani ? ? 1.00000 ? ?
C136 .1596(2) .3782(2) .49081(14) .0477(17) Uani ? ? 1.00000 ? ?
H1121a .09798 .57446 .25500 .08700 Uiso ? ? 1.00000 ? ?
H1121b .19928 .62675 .25492 .08700 Uiso ? ? 1.00000 ? ?
H1121c .10465 .68070 .23213 .08700 Uiso ? ? 1.00000 ? ?
H113 .06339 .79659 .30882 .06400 Uiso ? ? 1.00000 ? ?
H114 .03515 .84915 .41578 .07300 Uiso ? ? 1.00000 ? ?
H115 .07600 .75338 .50522 .07300 Uiso ? ? 1.00000 ? ?
H116 .12924 .59693 .48729 .05900 Uiso ? ? 1.00000 ? ?
H1221a .18701 .27025 .37279 .09000 Uiso ? ? 1.00000 ? ?
H1221b .18767 .29586 .29847 .09000 Uiso ? ? 1.00000 ? ?
H1221c .13541 .20349 .32144 .09000 Uiso ? ? 1.00000 ? ?
H123 -.03664 .21183 .31985 .06700 Uiso ? ? 1.00000 ? ?
H124 -.18697 .29259 .33226 .07400 Uiso ? ? 1.00000 ? ?
H125 -.18639 .45444 .36394 .06700 Uiso ? ? 1.00000 ? ?
H126 -.03368 .53115 .38157 .05800 Uiso ? ? 1.00000 ? ?
H1321a .32659 .60838 .44138 .09700 Uiso ? ? 1.00000 ? ?
H1321b .42160 .56583 .47286 .09700 Uiso ? ? 1.00000 ? ?
H1321c .38361 .52896 .40416 .09700 Uiso ? ? 1.00000 ? ?
H133 .39205 .47268 .56230 .07000 Uiso ? ? 1.00000 ? ?
H134 .29896 .36525 .62138 .07500 Uiso ? ? 1.00000 ? ?
H135 .15301 .30059 .57684 .07500 Uiso ? ? 1.00000 ? ?
H136 .09949 .35350 .47197 .06100 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 ? 0 168 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 168 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ag ? 0 8 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 8 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 8 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 16 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
11 7 7
-11 7 7
11 -7 7
11 7 -7
-11 -7 -7
11 -7 -7
-11 7 -7
-11 -7 7
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
O1 Ag O2 . . . 52.54(12) ?
O1 Ag P1 . . . 160.42(9) ?
O2 Ag P1 . . . 146.34(9) ?
O1 N0 O2 . . . 114.0(4) ?
Ag O1 N0 . . . 100.1(3) ?
Ag O2 N0 . . . 93.3(3) ?
Ag P1 C111 . . . 114.40(9) ?
Ag P1 C121 . . . 114.17(9) ?
Ag P1 C131 . . . 114.05(9) ?
C111 P1 C121 . . . 103.52(12) ?
C111 P1 C131 . . . 104.57(12) ?
C121 P1 C131 . . . 104.96(12) ?
P1 C111 C112 . . . 121.1(2) ?
P1 C111 C116 . . . 119.6(2) ?
C112 C111 C116 . . . 119.3(2) ?
C111 C112 C1121 . . . 122.8(3) ?
C111 C112 C113 . . . 118.4(3) ?
C1121 C112 C113 . . . 118.8(3) ?
C112 C1121 H1121a . . . 108.6 ?
C112 C1121 H1121b . . . 109.2 ?
C112 C1121 H1121c . . . 111.0 ?
H1121a C1121 H1121b . . . 108.5 ?
H1121a C1121 H1121c . . . 109.9 ?
H1121b C1121 H1121c . . . 109.6 ?
C112 C113 C114 . . . 121.2(3) ?
C112 C113 H113 . . . 119.1 ?
C114 C113 H113 . . . 119.6 ?
C113 C114 C115 . . . 120.4(3) ?
C113 C114 H114 . . . 119.5 ?
C115 C114 H114 . . . 120.1 ?
C114 C115 C116 . . . 119.6(3) ?
C114 C115 H115 . . . 119.6 ?
C116 C115 H115 . . . 120.8 ?
C111 C116 C115 . . . 121.0(3) ?
C111 C116 H116 . . . 119.1 ?
C115 C116 H116 . . . 119.9 ?
P1 C121 C122 . . . 120.5(2) ?
P1 C121 C126 . . . 119.9(2) ?
C122 C121 C126 . . . 119.6(2) ?
C121 C122 C1221 . . . 122.5(3) ?
C121 C122 C123 . . . 117.9(3) ?
C1221 C122 C123 . . . 119.5(3) ?
C122 C1221 H1221a . . . 108.7 ?
C122 C1221 H1221b . . . 108.6 ?
C122 C1221 H1221c . . . 110.5 ?
H1221a C1221 H1221b . . . 108.8 ?
H1221a C1221 H1221c . . . 110.9 ?
H1221b C1221 H1221c . . . 109.3 ?
C122 C123 C124 . . . 121.5(3) ?
C122 C123 H123 . . . 119.0 ?
C124 C123 H123 . . . 119.6 ?
C123 C124 C125 . . . 120.3(3) ?
C123 C124 H124 . . . 119.0 ?
C125 C124 H124 . . . 120.7 ?
C124 C125 C126 . . . 119.4(3) ?
C124 C125 H125 . . . 121.2 ?
C126 C125 H125 . . . 119.4 ?
C121 C126 C125 . . . 121.3(3) ?
C121 C126 H126 . . . 118.1 ?
C125 C126 H126 . . . 120.6 ?
P1 C131 C132 . . . 119.9(2) ?
P1 C131 C136 . . . 120.1(2) ?
C132 C131 C136 . . . 120.0(3) ?
C131 C132 C1321 . . . 122.8(3) ?
C131 C132 C133 . . . 117.6(3) ?
C1321 C132 C133 . . . 119.5(3) ?
C132 C1321 H1321a . . . 108.5 ?
C132 C1321 H1321b . . . 108.3 ?
C132 C1321 H1321c . . . 110.0 ?
H1321a C1321 H1321b . . . 109.4 ?
H1321a C1321 H1321c . . . 109.7 ?
H1321b C1321 H1321c . . . 110.9 ?
C132 C133 C134 . . . 121.6(3) ?
C132 C133 H133 . . . 119.1 ?
C134 C133 H133 . . . 119.3 ?
C133 C134 C135 . . . 121.1(3) ?
C133 C134 H134 . . . 119.1 ?
C135 C134 H134 . . . 119.8 ?
C134 C135 C136 . . . 118.4(3) ?
C134 C135 H135 . . . 120.6 ?
C136 C135 H135 . . . 121.1 ?
C131 C136 C135 . . . 121.3(3) ?
C131 C136 H136 . . . 118.8 ?
C135 C136 H136 . . . 119.9 ?
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 O1 . . 2.268(3) ?
Ag O2 . . 2.401(4) ?
Ag P1 . . 2.3617(9) ?
N0 O1 . . 1.231(6) ?
N0 O2 . . 1.236(6) ?
P1 C111 . . 1.828(3) ?
P1 C121 . . 1.832(3) ?
P1 C131 . . 1.828(3) ?
C111 C112 . . 1.399(4) ?
C111 C116 . . 1.395(4) ?
C112 C1121 . . 1.517(4) ?
C112 C113 . . 1.391(4) ?
C1121 H1121a . . .965 ?
C1121 H1121b . . .947 ?
C1121 H1121c . . .957 ?
C113 C114 . . 1.373(5) ?
C113 H113 . . .964 ?
C114 C115 . . 1.370(5) ?
C114 H114 . . .966 ?
C115 C116 . . 1.376(4) ?
C115 H115 . . .961 ?
C116 H116 . . .968 ?
C121 C122 . . 1.409(4) ?
C121 C126 . . 1.384(4) ?
C122 C1221 . . 1.508(4) ?
C122 C123 . . 1.389(4) ?
C1221 H1221a . . .953 ?
C1221 H1221b . . .955 ?
C1221 H1221c . . .951 ?
C123 C124 . . 1.382(5) ?
C123 H123 . . .971 ?
C124 C125 . . 1.369(5) ?
C124 H124 . . .981 ?
C125 C126 . . 1.381(4) ?
C125 H125 . . .975 ?
C126 H126 . . .966 ?
C131 C132 . . 1.409(4) ?
C131 C136 . . 1.384(4) ?
C132 C1321 . . 1.494(5) ?
C132 C133 . . 1.392(5) ?
C1321 H1321a . . .946 ?
C1321 H1321b . . .955 ?
C1321 H1321c . . .957 ?
C133 C134 . . 1.370(5) ?
C133 H133 . . .953 ?
C134 C135 . . 1.378(5) ?
C134 H134 . . .963 ?
C135 C136 . . 1.391(4) ?
C135 H135 . . .967 ?
C136 H136 . . .961 ?
