#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:08:49 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179777 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/73/7007348.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_7007348
loop_
_publ_author_name
'Greco, Nicholas J.'
'Hysell, Michelle'
'Goldenberg, Joseph R.'
'Rheingold, Arnold L.'
'Tor, Yitzhak'
_publ_section_title
;
 Alkyne-containing chelating ligands: synthesis, properties and metal
 coordination of 1,2-di(quinolin-8-yl)ethyne.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2288
_journal_page_last               2290
_journal_paper_doi               10.1039/b603983a
_journal_year                    2006
_chemical_formula_sum            'C22 H15 Ag Cl N3 O4'
_chemical_formula_weight         528.69
_chemical_name_systematic
;
?
;
_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'
_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                 105.290(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8416(17)
_cell_length_b                   23.779(6)
_cell_length_c                   12.724(4)
_cell_measurement_reflns_used    6731
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      3.06
_cell_volume                     1996.8(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12985
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_correction_T_min  0.7185
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.949
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                3355
_reflns_number_total             3925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603983a.txt
_cod_data_source_block           1,2-(diquinolin-8-yl)ethyne-Silver_Complex
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        1996.7(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7007348
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.32967(8) 0.506875(19) 0.59131(4) 0.04053(18) Uani 1 1 d . . .
Cl1 Cl 0.7733(3) 0.63948(7) 1.03174(13) 0.0453(4) Uani 1 1 d . . .
O1 O 0.6286(11) 0.6540(4) 0.9369(5) 0.107(3) Uani 1 1 d . . .
O2 O 0.8045(11) 0.5822(3) 1.0456(9) 0.124(3) Uani 1 1 d . . .
O3 O 0.7095(12) 0.6603(4) 1.1196(5) 0.106(3) Uani 1 1 d . . .
O4 O 0.9636(9) 0.6646(3) 1.0329(5) 0.0713(16) Uani 1 1 d . . .
N1 N 0.3726(7) 0.6006(2) 0.5832(4) 0.0302(10) Uani 1 1 d . . .
N2 N 0.2202(7) 0.4182(2) 0.5493(4) 0.0283(10) Uani 1 1 d . . .
N3 N 0.4762(12) 0.4947(3) 0.7876(5) 0.0622(18) Uani 1 1 d . . .
C1 C 0.3336(8) 0.6308(2) 0.4872(4) 0.0286(12) Uani 1 1 d . . .
C2 C 0.4435(9) 0.6287(3) 0.6743(4) 0.0320(13) Uani 1 1 d . . .
H2B H 0.4704 0.6082 0.7398 0.038 Uiso 1 1 calc R . .
C3 C 0.4817(9) 0.6862(3) 0.6816(5) 0.0377(14) Uani 1 1 d . . .
H3C H 0.5328 0.7037 0.7496 0.045 Uiso 1 1 calc R . .
C4 C 0.4430(9) 0.7165(3) 0.5873(5) 0.0369(14) Uani 1 1 d . . .
H4B H 0.4665 0.7554 0.5894 0.044 Uiso 1 1 calc R . .
C5 C 0.3669(8) 0.6887(3) 0.4858(5) 0.0324(13) Uani 1 1 d . . .
C6 C 0.3270(9) 0.7180(3) 0.3851(5) 0.0410(15) Uani 1 1 d . . .
H6A H 0.3494 0.7570 0.3843 0.049 Uiso 1 1 calc R . .
C7 C 0.2567(10) 0.6897(3) 0.2905(5) 0.0409(15) Uani 1 1 d . . .
H7A H 0.2326 0.7092 0.2241 0.049 Uiso 1 1 calc R . .
C8 C 0.2196(9) 0.6321(3) 0.2899(5) 0.0347(13) Uani 1 1 d . . .
H8A H 0.1686 0.6135 0.2231 0.042 Uiso 1 1 calc R . .
C9 C 0.2560(8) 0.6020(2) 0.3852(4) 0.0288(12) Uani 1 1 d . . .
C10 C 0.2132(8) 0.5430(3) 0.3803(4) 0.0313(13) Uani 1 1 d . . .
C11 C 0.1748(9) 0.4943(3) 0.3711(5) 0.0339(13) Uani 1 1 d . . .
C12 C 0.1207(8) 0.4358(2) 0.3541(5) 0.0308(12) Uani 1 1 d . . .
C13 C 0.0499(9) 0.4153(3) 0.2504(5) 0.0453(16) Uani 1 1 d . . .
H13A H 0.0322 0.4400 0.1911 0.054 Uiso 1 1 calc R . .
C14 C 0.0040(10) 0.3591(3) 0.2310(6) 0.0517(18) Uani 1 1 d . . .
H14A H -0.0429 0.3461 0.1590 0.062 Uiso 1 1 calc R . .
C15 C 0.0261(9) 0.3221(3) 0.3159(6) 0.0442(16) Uani 1 1 d . . .
H15A H -0.0071 0.2840 0.3018 0.053 Uiso 1 1 calc R . .
C16 C 0.0977(9) 0.3408(3) 0.4234(5) 0.0353(13) Uani 1 1 d . . .
C17 C 0.1239(9) 0.3046(3) 0.5146(6) 0.0430(16) Uani 1 1 d . . .
H17A H 0.0930 0.2661 0.5042 0.052 Uiso 1 1 calc R . .
C18 C 0.1938(9) 0.3255(3) 0.6174(5) 0.0400(15) Uani 1 1 d . . .
H18A H 0.2111 0.3018 0.6782 0.048 Uiso 1 1 calc R . .
C19 C 0.2389(9) 0.3823(3) 0.6309(5) 0.0364(14) Uani 1 1 d . . .
H19A H 0.2855 0.3962 0.7024 0.044 Uiso 1 1 calc R . .
C20 C 0.1470(8) 0.3987(2) 0.4455(5) 0.0277(12) Uani 1 1 d . . .
C21 C 0.7012(11) 0.4520(4) 0.9664(6) 0.0561(19) Uani 1 1 d . . .
H21A H 0.8310 0.4410 0.9555 0.084 Uiso 1 1 calc R . .
H21B H 0.6346 0.4192 0.9866 0.084 Uiso 1 1 calc R . .
H21C H 0.7221 0.4798 1.0240 0.084 Uiso 1 1 calc R . .
C22 C 0.5747(11) 0.4758(3) 0.8658(5) 0.0428(15) Uani 1 1 d . . .
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'
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
N2 Ag1 N1 162.39(16) . . ?
N2 Ag1 N3 98.8(2) . . ?
N1 Ag1 N3 98.1(2) . . ?
O2 Cl1 O1 114.0(6) . . ?
O2 Cl1 O3 108.5(6) . . ?
O1 Cl1 O3 107.9(5) . . ?
O2 Cl1 O4 107.5(4) . . ?
O1 Cl1 O4 110.2(4) . . ?
O3 Cl1 O4 108.7(5) . . ?
C2 N1 C1 117.1(5) . . ?
C2 N1 Ag1 118.9(4) . . ?
C1 N1 Ag1 123.9(4) . . ?
C19 N2 C20 118.3(5) . . ?
C19 N2 Ag1 117.4(4) . . ?
C20 N2 Ag1 124.2(4) . . ?
C22 N3 Ag1 158.0(6) . . ?
N1 C1 C5 122.0(5) . . ?
N1 C1 C9 119.2(5) . . ?
C5 C1 C9 118.8(5) . . ?
N1 C2 C3 125.2(6) . . ?
C4 C3 C2 118.1(6) . . ?
C3 C4 C5 119.6(6) . . ?
C1 C5 C4 118.0(5) . . ?
C1 C5 C6 120.2(6) . . ?
C4 C5 C6 121.9(6) . . ?
C7 C6 C5 119.8(6) . . ?
C6 C7 C8 121.1(6) . . ?
C9 C8 C7 121.2(6) . . ?
C8 C9 C10 119.1(5) . . ?
C8 C9 C1 119.0(5) . . ?
C10 C9 C1 121.9(5) . . ?
C11 C10 C9 176.9(6) . . ?
C10 C11 C12 176.8(6) . . ?
C13 C12 C11 120.1(6) . . ?
C13 C12 C20 119.9(6) . . ?
C11 C12 C20 120.0(5) . . ?
C12 C13 C14 121.6(7) . . ?
C15 C14 C13 120.5(6) . . ?
C14 C15 C16 120.3(6) . . ?
C15 C16 C17 123.0(6) . . ?
C15 C16 C20 120.1(6) . . ?
C17 C16 C20 116.9(6) . . ?
C18 C17 C16 120.0(6) . . ?
C17 C18 C19 119.1(6) . . ?
N2 C19 C18 123.9(6) . . ?
N2 C20 C16 121.7(5) . . ?
N2 C20 C12 120.8(5) . . ?
C16 C20 C12 117.5(5) . . ?
N3 C22 C21 179.6(8) . . ?
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 N2 2.253(5) . ?
Ag1 N1 2.254(5) . ?
Ag1 N3 2.451(6) . ?
Cl1 O2 1.382(7) . ?
Cl1 O1 1.387(6) . ?
Cl1 O3 1.394(6) . ?
Cl1 O4 1.428(6) . ?
N1 C2 1.315(7) . ?
N1 C1 1.382(7) . ?
N2 C19 1.325(7) . ?
N2 C20 1.365(7) . ?
N3 C22 1.137(9) . ?
C1 C5 1.395(8) . ?
C1 C9 1.440(8) . ?
C2 C3 1.391(9) . ?
C3 C4 1.364(9) . ?
C4 C5 1.422(8) . ?
C5 C6 1.420(8) . ?
C6 C7 1.352(9) . ?
C7 C8 1.392(9) . ?
C8 C9 1.373(8) . ?
C9 C10 1.431(9) . ?
C10 C11 1.186(9) . ?
C11 C12 1.440(8) . ?
C12 C13 1.369(9) . ?
C12 C20 1.433(8) . ?
C13 C14 1.380(10) . ?
C14 C15 1.369(10) . ?
C15 C16 1.399(9) . ?
C16 C17 1.417(9) . ?
C16 C20 1.429(8) . ?
C17 C18 1.362(9) . ?
C18 C19 1.386(9) . ?
C21 C22 1.457(10) . ?
