#------------------------------------------------------------------------------
#$Date: 2017-06-08 05:11:59 +0300 (Thu, 08 Jun 2017) $
#$Revision: 197637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/32/7043264.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_7043264
loop_
_publ_author_name
'Guo, Qianqian'
'Englert, Ulli'
_publ_section_title
;
 Neutral mixed-metal coordination polymers based on a ditopic
 acetylacetonate, Mg(II) and Ag(I): syntheses, characterization and
 solvent-dependent topologies
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01283G
_journal_year                    2017
_chemical_formula_moiety         'C18 H18 Ag Mg N3 O6, 1.5(C6 H6), C H4 O'
_chemical_formula_sum            'C28 H31 Ag Mg N3 O7'
_chemical_formula_weight         653.74
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-04-03 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                98.563(4)
_cell_angle_beta                 107.176(4)
_cell_angle_gamma                114.537(4)
_cell_formula_units_Z            2
_cell_length_a                   10.925(3)
_cell_length_b                   11.659(3)
_cell_length_c                   14.281(4)
_cell_measurement_reflns_used    3288
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      2.23
_cell_volume                     1501.8(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18677
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.702
_diffrn_reflns_theta_min         1.571
_diffrn_source                   'Incoatec microsource'
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       plate
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.300
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6311
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0741P)²+0.4504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5087
_reflns_number_total             6311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01283g2.cif
_cod_data_source_block           3b
_cod_database_code               7043264
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.837
_shelx_estimated_absorpt_t_max   0.860
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mg1 Mg 0.25213(12) 0.56783(11) 0.32168(8) 0.0232(3) Uani 1 1 d . .
O1 O 0.4290(3) 0.6138(3) 0.45089(18) 0.0296(6) Uani 1 1 d . .
O2 O 0.1780(3) 0.6323(3) 0.42190(19) 0.0317(6) Uani 1 1 d . .
O3 O 0.1297(3) 0.3753(3) 0.31346(19) 0.0274(6) Uani 1 1 d . .
O4 O 0.0728(3) 0.5319(2) 0.19699(19) 0.0306(6) Uani 1 1 d . .
O5 O 0.3375(3) 0.5025(2) 0.22929(18) 0.0277(6) Uani 1 1 d . .
O6 O 0.3638(3) 0.7498(2) 0.3042(2) 0.0319(6) Uani 1 1 d . .
C1 C 0.6109(4) 0.6965(4) 0.6202(3) 0.0372(9) Uani 1 1 d . .
H1A H 0.6659 0.6773 0.5829 0.056 Uiso 1 1 calc R U
H1B H 0.5988 0.6433 0.6671 0.056 Uiso 1 1 calc R U
H1C H 0.6645 0.7910 0.6599 0.056 Uiso 1 1 calc R U
C2 C 0.4622(4) 0.6627(3) 0.5440(3) 0.0255(7) Uani 1 1 d . .
C3 C 0.3659(4) 0.6884(3) 0.5822(3) 0.0243(7) Uani 1 1 d . .
C4 C 0.2261(4) 0.6704(4) 0.5178(3) 0.0282(8) Uani 1 1 d . .
C5 C 0.1328(5) 0.6957(5) 0.5680(3) 0.0427(11) Uani 1 1 d . .
H5A H 0.0601 0.7095 0.5189 0.064 Uiso 1 1 calc R U
H5B H 0.1950 0.7750 0.6288 0.064 Uiso 1 1 calc R U
H5C H 0.0825 0.6192 0.5891 0.064 Uiso 1 1 calc R U
C6 C 0.4133(4) 0.7368(4) 0.6913(3) 0.0296(8) Uani 1 1 d . .
C7 C -0.0382(5) 0.1463(4) 0.2566(3) 0.0350(9) Uani 1 1 d . .
H7A H -0.0235 0.0929 0.2057 0.053 Uiso 1 1 calc R U
H7B H -0.1425 0.1047 0.2441 0.053 Uiso 1 1 calc R U
H7C H 0.0186 0.1517 0.3261 0.053 Uiso 1 1 calc R U
C8 C 0.0118(4) 0.2834(4) 0.2472(3) 0.0259(8) Uani 1 1 d . .
C9 C -0.0779(4) 0.3030(4) 0.1613(3) 0.0267(8) Uani 1 1 d . .
C10 C -0.0426(4) 0.4278(4) 0.1427(3) 0.0297(8) Uani 1 1 d . .
C11 C -0.1513(5) 0.4332(5) 0.0522(3) 0.0506(12) Uani 1 1 d . .
H11A H -0.1191 0.5258 0.0539 0.076 Uiso 1 1 calc R U
H11B H -0.2477 0.3947 0.0558 0.076 Uiso 1 1 calc R U
H11C H -0.1578 0.3827 -0.0121 0.076 Uiso 1 1 calc R U
C12 C -0.2109(4) 0.1897(4) 0.0900(3) 0.0320(9) Uani 1 1 d . .
C13 C 0.4472(5) 0.4769(4) 0.1141(3) 0.0409(10) Uani 1 1 d . .
H13A H 0.4241 0.3927 0.1289 0.061 Uiso 1 1 calc R U
H13B H 0.5520 0.5259 0.1289 0.061 Uiso 1 1 calc R U
H13C H 0.3901 0.4593 0.0412 0.061 Uiso 1 1 calc R U
C14 C 0.4092(4) 0.5583(4) 0.1806(3) 0.0258(8) Uani 1 1 d . .
C15 C 0.4551(4) 0.6939(4) 0.1855(3) 0.0266(8) Uani 1 1 d . .
C16 C 0.4344(4) 0.7828(4) 0.2485(3) 0.0296(8) Uani 1 1 d . .
C17 C 0.5001(6) 0.9262(4) 0.2519(4) 0.0520(13) Uani 1 1 d . .
H17A H 0.4600 0.9318 0.1827 0.078 Uiso 1 1 calc R U
H17B H 0.6068 0.9653 0.2759 0.078 Uiso 1 1 calc R U
H17C H 0.4763 0.9748 0.2994 0.078 Uiso 1 1 calc R U
C18 C 0.5297(4) 0.7445(4) 0.1204(3) 0.0309(8) Uani 1 1 d . .
N1 N 0.4539(4) 0.7756(3) 0.7786(2) 0.0384(8) Uani 1 1 d . .
N2 N -0.3185(4) 0.0974(3) 0.0333(3) 0.0413(9) Uani 1 1 d . .
N3 N 0.5857(4) 0.7865(4) 0.0684(3) 0.0396(8) Uani 1 1 d . .
Ag1 Ag 0.55947(3) 0.88095(3) 0.94264(2) 0.03368(13) Uani 1 1 d . .
O7 O 0.2913(8) 0.9598(7) 0.3657(6) 0.140(2) Uani 1 1 d . .
H7O H 0.3121 0.8994 0.3483 0.168 Uiso 1 1 d R U
C19 C 0.3236(13) 0.9832(9) 0.4667(7) 0.140(4) Uani 1 1 d . .
H19A H 0.3949 0.9546 0.4965 0.211 Uiso 1 1 calc R U
H19B H 0.2342 0.9338 0.4776 0.211 Uiso 1 1 calc R U
H19C H 0.3655 1.0784 0.5001 0.211 Uiso 1 1 calc R U
C20 C -0.0720(8) 0.8382(6) 0.3226(7) 0.093(2) Uani 1 1 d . .
H20 H -0.0054 0.9083 0.3070 0.111 Uiso 1 1 calc R U
C21 C -0.1491(6) 0.8627(6) 0.3745(5) 0.0693(17) Uani 1 1 d . .
H21 H -0.1412 0.9482 0.3909 0.083 Uiso 1 1 calc R U
C22 C -0.2382(6) 0.7646(6) 0.4030(5) 0.0613(15) Uani 1 1 d . .
H22 H -0.2878 0.7829 0.4428 0.074 Uiso 1 1 calc R U
C23 C -0.2552(7) 0.6410(6) 0.3743(6) 0.086(2) Uani 1 1 d . .
H23 H -0.3193 0.5723 0.3925 0.103 Uiso 1 1 calc R U
C24 C -0.1802(8) 0.6133(6) 0.3187(6) 0.082(2) Uani 1 1 d . .
H24 H -0.1924 0.5263 0.2998 0.098 Uiso 1 1 calc R U
C25 C -0.0899(8) 0.7099(6) 0.2916(5) 0.0759(18) Uani 1 1 d . .
H25 H -0.0396 0.6917 0.2525 0.091 Uiso 1 1 calc R U
C26 C 0.9740(16) 0.8763(15) 1.0170(12) 0.186(6) Uani 1 1 d . U
H26 H 0.9532 0.7917 1.0252 0.223 Uiso 1 1 calc R U
C27 C 0.8769(13) 0.8885(11) 0.9308(10) 0.160(5) Uani 1 1 d . U
H27 H 0.7916 0.8087 0.8846 0.191 Uiso 1 1 calc R U
C28 C 0.8946(14) 1.0037(11) 0.9081(11) 0.186(5) Uani 1 1 d . U
H28 H 0.8274 1.0051 0.8489 0.224 Uiso 1 1 calc R U
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'
Mg Mg 0.0486 0.0363 '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
O2 Mg1 O1 85.02(11) . .
O2 Mg1 O3 91.12(11) . .
O1 Mg1 O3 96.65(11) . .
O2 Mg1 O5 175.97(12) . .
O1 Mg1 O5 91.08(11) . .
O3 Mg1 O5 88.34(11) . .
O2 Mg1 O4 91.56(12) . .
O1 Mg1 O4 176.02(12) . .
O3 Mg1 O4 85.42(11) . .
O5 Mg1 O4 92.37(11) . .
O2 Mg1 O6 95.74(12) . .
O1 Mg1 O6 90.34(12) . .
O3 Mg1 O6 170.61(12) . .
O5 Mg1 O6 85.26(11) . .
O4 Mg1 O6 87.99(11) . .
C2 O1 Mg1 132.2(2) . .
C4 O2 Mg1 132.5(3) . .
C8 O3 Mg1 131.8(2) . .
C10 O4 Mg1 131.0(3) . .
C14 O5 Mg1 131.5(2) . .
C16 O6 Mg1 130.8(2) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 123.0(3) . .
O1 C2 C1 118.4(3) . .
C3 C2 C1 118.6(3) . .
C6 C3 C2 117.5(3) . .
C6 C3 C4 118.2(3) . .
C2 C3 C4 124.3(3) . .
O2 C4 C3 122.6(3) . .
O2 C4 C5 118.5(4) . .
C3 C4 C5 118.9(3) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C6 C3 178.6(4) . .
C8 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C8 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O3 C8 C9 122.5(3) . .
O3 C8 C7 118.4(3) . .
C9 C8 C7 119.0(3) . .
C12 C9 C10 117.9(3) . .
C12 C9 C8 117.4(3) . .
C10 C9 C8 124.7(3) . .
O4 C10 C9 123.6(3) . .
O4 C10 C11 118.1(4) . .
C9 C10 C11 118.3(3) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N2 C12 C9 179.1(5) . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O5 C14 C15 122.9(3) . .
O5 C14 C13 117.4(3) . .
C15 C14 C13 119.8(3) . .
C16 C15 C14 125.6(3) . .
C16 C15 C18 116.9(3) . .
C14 C15 C18 117.4(3) . .
O6 C16 C15 123.4(3) . .
O6 C16 C17 117.0(3) . .
C15 C16 C17 119.6(3) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N3 C18 C15 177.7(4) . .
C6 N1 Ag1 169.9(3) . .
C12 N2 Ag1 149.5(3) . 1_444
C18 N3 Ag1 141.0(3) . 1_554
N1 Ag1 N2 132.73(14) . 1_666
N1 Ag1 N3 125.20(13) . 1_556
N2 Ag1 N3 101.92(14) 1_666 1_556
C19 O7 H7O 105.6 . .
O7 C19 H19A 109.5 . .
O7 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O7 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C25 120.6(6) . .
C21 C20 H20 119.7 . .
C25 C20 H20 119.7 . .
C20 C21 C22 120.1(6) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C23 C22 C21 119.5(6) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C22 C23 C24 121.0(6) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C25 C24 C23 120.0(6) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C20 118.6(7) . .
C24 C25 H25 120.7 . .
C20 C25 H25 120.7 . .
C27 C26 C28 119.0(16) . 2_777
C27 C26 H26 120.5 . .
C28 C26 H26 120.5 2_777 .
C28 C27 C26 126.8(12) . .
C28 C27 H27 116.6 . .
C26 C27 H27 116.6 . .
C27 C28 C26 114.2(15) . 2_777
C27 C28 H28 122.9 . .
C26 C28 H28 122.9 2_777 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O2 2.035(3) .
Mg1 O1 2.041(3) .
Mg1 O3 2.044(3) .
Mg1 O5 2.051(3) .
Mg1 O4 2.055(3) .
Mg1 O6 2.059(3) .
O1 C2 1.241(4) .
O2 C4 1.245(4) .
O3 C8 1.239(4) .
O4 C10 1.239(4) .
O5 C14 1.247(4) .
O6 C16 1.258(4) .
C1 C2 1.509(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.430(5) .
C3 C6 1.427(5) .
C3 C4 1.438(5) .
C4 C5 1.503(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 N1 1.137(5) .
C7 C8 1.501(5) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.441(5) .
C9 C12 1.423(5) .
C9 C10 1.431(5) .
C10 C11 1.505(5) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 N2 1.150(5) .
C13 C14 1.505(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.430(5) .
C15 C16 1.404(5) .
C15 C18 1.446(5) .
C16 C17 1.507(6) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 N3 1.136(5) .
N1 Ag1 2.167(3) .
N2 Ag1 2.244(3) 1_444
N3 Ag1 2.252(3) 1_554
Ag1 N2 2.244(3) 1_666
Ag1 N3 2.252(3) 1_556
O7 C19 1.334(10) .
O7 H7O 0.8500 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.359(9) .
C20 C25 1.407(8) .
C20 H20 0.9500 .
C21 C22 1.368(7) .
C21 H21 0.9500 .
C22 C23 1.354(9) .
C22 H22 0.9500 .
C23 C24 1.391(10) .
C23 H23 0.9500 .
C24 C25 1.350(9) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.438(19) .
C26 C28 1.464(15) 2_777
C26 H26 0.9500 .
C27 C28 1.377(19) .
C27 H27 0.9500 .
C28 C26 1.464(16) 2_777
C28 H28 0.9500 .
