#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317165.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_4317165
loop_
_publ_author_name
'Tianle Zhang'
'Changpeng Ji'
'Kaili Wang'
'Daniel Fortin'
'Pierre D. Harvey'
_publ_section_title
;
 First Halogen Anion-Bridged (MMX)n-Type One-Dimensional Coordination
 Polymer Built upon d10-d10 Dimers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11069
_journal_page_last               11076
_journal_paper_doi               10.1021/ic101619y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C32 H26 Ag2 Cl2 N4 O4 P2'
_chemical_formula_weight         879.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 100.237(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.263(4)
_cell_length_b                   13.911(3)
_cell_length_c                   8.236(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2059.1(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7423
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2108
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.293
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1083P)²+1.5714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                1981
_reflns_number_total             2108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101619y_si_002.cif
_cod_data_source_block           070116am
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2059.1(9)
_cod_database_code               4317165
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.99295(2) 1.0000 0.68444(5) 0.0445(3) Uani 1 2 d S . .
C1 C 0.7920(3) 1.0000 0.6419(8) 0.0446(13) Uani 1 2 d S . .
C2 C 0.8103(4) 1.0000 0.8168(9) 0.0541(15) Uani 1 2 d S . .
H2 H 0.8597 1.0000 0.8696 0.065 Uiso 1 2 calc SR . .
C3 C 0.7533(5) 1.0000 0.9076(10) 0.065(2) Uani 1 2 d S . .
H3 H 0.7653 1.0000 1.0222 0.078 Uiso 1 2 calc SR . .
C4 C 0.6807(5) 1.0000 0.8353(12) 0.069(2) Uani 1 2 d S . .
H4 H 0.6438 1.0000 0.8998 0.082 Uiso 1 2 calc SR . .
C5 C 0.6613(4) 1.0000 0.6626(13) 0.074(2) Uani 1 2 d S . .
H5 H 0.6116 1.0000 0.6114 0.088 Uiso 1 2 calc SR . .
C6 C 0.7187(4) 1.0000 0.5683(10) 0.0568(16) Uani 1 2 d S . .
H6 H 0.7064 1.0000 0.4537 0.068 Uiso 1 2 calc SR . .
C7 C 0.8529(2) 0.8986(3) 0.3860(5) 0.0412(8) Uani 1 1 d . . .
C8 C 0.7928(3) 0.8362(4) 0.3698(6) 0.0567(11) Uani 1 1 d . . .
H8 H 0.7566 0.8428 0.4355 0.068 Uiso 1 1 calc R . .
C9 C 0.7883(4) 0.7632(4) 0.2519(8) 0.0692(15) Uani 1 1 d . . .
H9 H 0.7489 0.7199 0.2391 0.083 Uiso 1 1 calc R . .
C10 C 0.8408(3) 0.7552(4) 0.1565(7) 0.0680(14) Uani 1 1 d . . .
H10 H 0.8379 0.7073 0.0769 0.082 Uiso 1 1 calc R . .
C11 C 0.9002(3) 0.8213(4) 0.1807(7) 0.0648(14) Uani 1 1 d . . .
H11 H 0.9364 0.8165 0.1147 0.078 Uiso 1 1 calc R . .
Cl1 Cl 1.0000 1.0000 1.0000 0.0831(10) Uani 1 4 d S . .
N1 N 0.9065(2) 0.8894(3) 0.2932(5) 0.0494(9) Uani 1 1 d . . .
P1 P 0.86933(8) 1.0000 0.53095(18) 0.0375(4) Uani 1 2 d S . .
Cl2 Cl 0.5666(4) 0.8756(8) 0.2153(11) 0.114(3) Uani 0.25 1 d PD . .
O1 O 0.5826(12) 0.7854(13) 0.302(3) 0.113(7) Uiso 0.25 1 d PD . .
O2 O 0.5280(18) 0.940(2) 0.315(4) 0.24(2) Uiso 0.25 1 d PD . .
O3 O 0.516(2) 0.856(2) 0.057(3) 0.25(2) Uiso 0.25 1 d PD . .
O4 O 0.6332(14) 0.924(2) 0.184(5) 0.24(2) Uiso 0.25 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N1 80.65(18) 5_776 2_756 ?
N1 Ag1 P1 133.38(10) 5_776 . ?
N1 Ag1 P1 133.38(10) 2_756 . ?
N1 Ag1 Cl1 91.28(10) 5_776 . ?
N1 Ag1 Cl1 91.28(10) 2_756 . ?
P1 Ag1 Cl1 114.04(4) . . ?
N1 Ag1 Ag1 83.01(10) 5_776 5_776 ?
N1 Ag1 Ag1 83.01(10) 2_756 5_776 ?
P1 Ag1 Ag1 73.47(4) . 5_776 ?
Cl1 Ag1 Ag1 172.48(2) . 5_776 ?
C6 C1 C2 119.0(6) . . ?
C6 C1 P1 124.4(6) . . ?
C2 C1 P1 116.6(5) . . ?
C3 C2 C1 118.9(7) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C3 C2 122.2(8) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.9(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 118.6(7) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C1 C6 C5 121.3(8) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
N1 C7 C8 121.8(4) . . ?
N1 C7 P1 112.9(3) . . ?
C8 C7 P1 125.3(3) . . ?
C7 C8 C9 118.0(5) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 118.3(5) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
N1 C11 C10 122.6(5) . . ?
N1 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
Ag1 Cl1 Ag1 180.0 . 5_777 ?
C11 N1 C7 119.0(4) . . ?
C11 N1 Ag1 119.3(3) . 5_776 ?
C7 N1 Ag1 121.5(3) . 5_776 ?
C1 P1 C7 106.00(19) . . ?
C1 P1 C7 106.00(19) . 6_575 ?
C7 P1 C7 100.3(3) . 6_575 ?
C1 P1 Ag1 118.8(2) . . ?
C7 P1 Ag1 111.96(14) . . ?
C7 P1 Ag1 111.96(14) 6_575 . ?
O1 Cl2 O4 112.9(14) . . ?
O1 Cl2 O2 109.1(13) . . ?
O4 Cl2 O2 108.3(14) . . ?
O1 Cl2 O3 108.3(13) . . ?
O4 Cl2 O3 109.8(14) . . ?
O2 Cl2 O3 108.3(15) . . ?
Cl2 O2 O2 127.5(13) . 6_575 ?
O3 O3 Cl2 169(3) 2_655 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.378(4) 5_776 ?
Ag1 N1 2.378(4) 2_756 ?
Ag1 P1 2.3834(16) . ?
Ag1 Cl1 2.5791(7) . ?
Ag1 Ag1 3.0942(11) 5_776 ?
C1 C6 1.368(10) . ?
C1 C2 1.420(10) . ?
C1 P1 1.813(6) . ?
C2 C3 1.386(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.352(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.411(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.350(5) . ?
C7 C8 1.387(6) . ?
C7 P1 1.838(4) . ?
C8 C9 1.398(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.348(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.409(8) . ?
C10 H10 0.9300 . ?
C11 N1 1.316(6) . ?
C11 H11 0.9300 . ?
Cl1 Ag1 2.5792(7) 5_777 ?
N1 Ag1 2.378(4) 5_776 ?
P1 C7 1.838(4) 6_575 ?
Cl2 O1 1.448(14) . ?
Cl2 O4 1.452(16) . ?
Cl2 O2 1.476(16) . ?
Cl2 O3 1.485(16) . ?
O2 O2 1.66(6) 6_575 ?
O3 O3 1.01(3) 2_655 ?
