#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/44/4314488.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_4314488
loop_
_publ_author_name
'Dmitry Pogozhev'
'Stéphane A. Baudron'
'Mir Wais Hosseini'
_publ_contact_author
; Prof Mir Wais Hosseini
  Laboratoire de Chimie de Coordination Organique, 
  UMR CNRS 7140, Université Louis Pasteur,
  F-67000 Strasbourg, France 
;
_publ_contact_author_email       hosseini@unistra.fr
_publ_contact_author_fax         '33 3 68 85 13 23'
_publ_contact_author_phone       '33 3 68 85 13 25'
_publ_section_title
;
 Assembly of Heteroleptic Copper Complexes with Silver Salts: From
 Discrete Trinuclear Complexes to Infinite Networks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              331
_journal_page_last               338
_journal_paper_doi               10.1021/ic902057d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C24 H19 Cu N5 O2'
_chemical_formula_sum            'C24 H19 Cu N5 O2'
_chemical_formula_weight         472.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 105.4930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0712(3)
_cell_length_b                   15.8916(7)
_cell_length_c                   9.4970(4)
_cell_measurement_reflns_used    7144
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.56
_cell_volume                     1028.42(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11992
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_correction_T_min  0.8530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4294
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0294P)²+0.0651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                4143
_reflns_number_total             4294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902057d_si_001_07.cif
_cod_data_source_block           compound10
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_database_code               4314488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
C1 C 0.2917(3) 0.35454(14) 0.2688(3) 0.0240(5) Uani 1 1 d . . .
H1 H 0.1997 0.3137 0.2741 0.029 Uiso 1 1 calc R . .
C2 C 0.3686(4) 0.36560(15) 0.1489(3) 0.0266(5) Uani 1 1 d . . .
H2 H 0.3374 0.3347 0.0627 0.032 Uiso 1 1 calc R . .
C3 C 0.4991(3) 0.43109(18) 0.1835(2) 0.0235(5) Uani 1 1 d . . .
H3 H 0.5733 0.4532 0.1249 0.028 Uiso 1 1 calc R . .
C4 C 0.4993(3) 0.45874(14) 0.3257(2) 0.0196(5) Uani 1 1 d . . .
C5 C 0.6050(3) 0.52667(14) 0.4033(3) 0.0202(5) Uani 1 1 d . . .
C6 C 0.5868(3) 0.55726(14) 0.5367(3) 0.0209(5) Uani 1 1 d . . .
C7 C 0.6932(4) 0.62391(15) 0.6223(3) 0.0253(5) Uani 1 1 d . . .
H7 H 0.7889 0.6570 0.5989 0.030 Uiso 1 1 calc R . .
C8 C 0.6292(4) 0.63050(15) 0.7448(3) 0.0279(5) Uani 1 1 d . . .
H8 H 0.6729 0.6685 0.8211 0.033 Uiso 1 1 calc R . .
C9 C 0.4832(4) 0.56827(15) 0.7335(3) 0.0262(5) Uani 1 1 d . . .
H9 H 0.4146 0.5593 0.8032 0.031 Uiso 1 1 calc R . .
C10 C 0.7436(3) 0.56943(15) 0.3335(3) 0.0212(5) Uani 1 1 d . . .
C11 C 0.8976(3) 0.52492(15) 0.3009(3) 0.0241(5) Uani 1 1 d . . .
H11 H 0.9213 0.4695 0.3322 0.029 Uiso 1 1 calc R . .
C12 C 1.0149(3) 0.56209(15) 0.2229(3) 0.0236(5) Uani 1 1 d . . .
H12 H 1.1187 0.5323 0.2040 0.028 Uiso 1 1 calc R . .
C13 C 0.9769(3) 0.64376(14) 0.1731(2) 0.0195(5) Uani 1 1 d . . .
C14 C 0.8270(3) 0.69000(15) 0.2069(3) 0.0222(5) Uani 1 1 d . . .
H14 H 0.8031 0.7453 0.1749 0.027 Uiso 1 1 calc R . .
C15 C 0.7148(3) 0.65292(14) 0.2882(3) 0.0228(5) Uani 1 1 d . . .
H15 H 0.6177 0.6843 0.3134 0.027 Uiso 1 1 calc R . .
C16 C 1.2564(4) 0.65229(17) 0.0591(3) 0.0287(6) Uani 1 1 d . . .
H16 H 1.3229 0.6031 0.0955 0.034 Uiso 1 1 calc R . .
C17 C 1.3086(4) 0.70877(17) -0.0308(3) 0.0318(6) Uani 1 1 d . . .
H17 H 1.4171 0.7065 -0.0686 0.038 Uiso 1 1 calc R . .
C18 C 1.1645(4) 0.77094(18) -0.0545(3) 0.0322(6) Uani 1 1 d . . .
H18 H 1.1628 0.8182 -0.1126 0.039 Uiso 1 1 calc R . .
C19 C -0.1933(4) 0.25229(17) 0.4532(3) 0.0304(6) Uani 1 1 d . . .
H19A H -0.1337 0.2258 0.3850 0.046 Uiso 1 1 calc R . .
H19B H -0.3166 0.2766 0.4014 0.046 Uiso 1 1 calc R . .
H19C H -0.2150 0.2111 0.5213 0.046 Uiso 1 1 calc R . .
C20 C -0.0617(3) 0.31924(14) 0.5335(3) 0.0213(5) Uani 1 1 d . . .
C21 C -0.1106(3) 0.36371(14) 0.6481(3) 0.0213(5) Uani 1 1 d . . .
C22 C 0.0136(3) 0.4237(2) 0.7374(2) 0.0221(4) Uani 1 1 d . . .
C23 C -0.0406(4) 0.46161(16) 0.8658(3) 0.0279(5) Uani 1 1 d . . .
H23A H 0.0211 0.4304 0.9524 0.042 Uiso 1 1 calc R . .
H23B H -0.1805 0.4597 0.8496 0.042 Uiso 1 1 calc R . .
H23C H 0.0028 0.5191 0.8776 0.042 Uiso 1 1 calc R . .
C24 C -0.2937(3) 0.34428(14) 0.6777(3) 0.0219(5) Uani 1 1 d . . .
N1 N 0.3670(2) 0.41000(13) 0.37494(19) 0.0203(4) Uani 1 1 d . . .
N2 N 0.4561(3) 0.52392(12) 0.6104(2) 0.0212(4) Uani 1 1 d . . .
N3 N 1.0892(3) 0.68099(12) 0.0858(2) 0.0219(4) Uani 1 1 d . . .
N4 N 1.0304(3) 0.75453(14) 0.0158(2) 0.0305(5) Uani 1 1 d . . .
N5 N -0.4454(3) 0.33080(13) 0.6966(2) 0.0284(5) Uani 1 1 d . . .
O1 O 0.0920(2) 0.33424(10) 0.49282(19) 0.0245(4) Uani 1 1 d . . .
O2 O 0.1749(2) 0.44712(10) 0.71786(18) 0.0271(4) Uani 1 1 d . . .
Cu1 Cu 0.28802(3) 0.424241(19) 0.55610(3) 0.02076(8) 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'
Cu Cu 0.3201 1.2651 '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 C1 C2 111.6(2) . . ?
N1 C1 H1 124.2 . . ?
C2 C1 H1 124.2 . . ?
C3 C2 C1 106.5(2) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C2 C3 C4 107.0(2) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 124.3(2) . . ?
N1 C4 C3 108.5(2) . . ?
C5 C4 C3 127.1(2) . . ?
C6 C5 C4 125.4(2) . . ?
C6 C5 C10 118.5(2) . . ?
C4 C5 C10 116.0(2) . . ?
C5 C6 N2 123.6(2) . . ?
C5 C6 C7 128.0(2) . . ?
N2 C6 C7 108.31(19) . . ?
C8 C7 C6 107.5(2) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 106.5(2) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N2 C9 C8 111.5(2) . . ?
N2 C9 H9 124.2 . . ?
C8 C9 H9 124.2 . . ?
C15 C10 C11 118.1(2) . . ?
C15 C10 C5 120.9(2) . . ?
C11 C10 C5 120.8(2) . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 N3 120.1(2) . . ?
C14 C13 N3 119.5(2) . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C10 121.4(2) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
N3 C16 C17 107.1(2) . . ?
N3 C16 H16 126.5 . . ?
C17 C16 H16 126.5 . . ?
C16 C17 C18 105.1(2) . . ?
C16 C17 H17 127.5 . . ?
C18 C17 H17 127.5 . . ?
N4 C18 C17 111.8(2) . . ?
N4 C18 H18 124.1 . . ?
C17 C18 H18 124.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 C21 123.0(2) . . ?
O1 C20 C19 116.7(2) . . ?
C21 C20 C19 120.3(2) . . ?
C22 C21 C20 123.9(2) . . ?
C22 C21 C24 118.5(2) . . ?
C20 C21 C24 117.6(2) . . ?
O2 C22 C21 123.5(2) . . ?
O2 C22 C23 116.1(2) . . ?
C21 C22 C23 120.42(19) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C21 177.1(3) . . ?
C1 N1 C4 106.35(18) . . ?
C1 N1 Cu1 126.08(15) . . ?
C4 N1 Cu1 127.40(16) . . ?
C9 N2 C6 106.13(19) . . ?
C9 N2 Cu1 126.20(16) . . ?
C6 N2 Cu1 127.34(15) . . ?
C16 N3 N4 111.6(2) . . ?
C16 N3 C13 128.4(2) . . ?
N4 N3 C13 119.99(18) . . ?
C18 N4 N3 104.5(2) . . ?
C20 O1 Cu1 129.28(15) . . ?
C22 O2 Cu1 129.83(15) . . ?
O2 Cu1 N1 171.33(7) . . ?
O2 Cu1 N2 89.42(7) . . ?
N1 Cu1 N2 91.67(8) . . ?
O2 Cu1 O1 88.42(7) . . ?
N1 Cu1 O1 89.46(7) . . ?
N2 Cu1 O1 172.82(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
C1 N1 1.338(3) . ?
C1 C2 1.397(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.419(3) . ?
C3 H3 0.9300 . ?
C4 N1 1.389(3) . ?
C4 C5 1.405(3) . ?
C5 C6 1.395(3) . ?
C5 C10 1.486(3) . ?
C6 N2 1.403(3) . ?
C6 C7 1.422(3) . ?
C7 C8 1.360(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.413(3) . ?
C8 H8 0.9300 . ?
C9 N2 1.335(3) . ?
C9 H9 0.9300 . ?
C10 C15 1.393(3) . ?
C10 C11 1.400(3) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(3) . ?
C13 N3 1.421(3) . ?
C14 C15 1.379(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N3 1.353(3) . ?
C16 C17 1.356(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(4) . ?
C17 H17 0.9300 . ?
C18 N4 1.323(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.483(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O1 1.269(3) . ?
C20 C21 1.416(3) . ?
C21 C22 1.415(3) . ?
C21 C24 1.430(3) . ?
C22 O2 1.260(2) . ?
C22 C23 1.498(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N5 1.154(3) . ?
N1 Cu1 1.9586(18) . ?
N2 Cu1 1.9648(19) . ?
N3 N4 1.354(3) . ?
O1 Cu1 1.9706(16) . ?
O2 Cu1 1.9465(16) . ?
