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#$Date: 2017-06-08 05:11:59 +0300 (Thu, 08 Jun 2017) $
#$Revision: 197637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/32/7043263.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_7043263
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, 0.2(C3 H6 O), 0.8(C H2 Cl2)'
_chemical_formula_sum            'C19.4 H20.8 Ag Cl1.6 Mg N3 O6.2'
_chemical_formula_weight         584.09
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 96.769(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.562(2)
_cell_length_b                   20.872(6)
_cell_length_c                   15.196(5)
_cell_measurement_reflns_used    1249
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.25
_cell_measurement_theta_min      3.04
_cell_volume                     2381.7(12)
_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 0.988
_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  0.0786
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.512
_diffrn_reflns_theta_min         2.373
_diffrn_source                   'Incoatec microsource'
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       rod
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.796
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4900
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0507
_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)+(0.0228P)²+2.1136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3461
_reflns_number_total             4900
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01283g2.cif
_cod_data_source_block           2C
_cod_original_cell_volume        2381.6(12)
_cod_original_formula_sum        'C19.40 H20.80 Ag Cl1.60 Mg N3 O6.20'
_cod_database_code               7043263
_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   0.669
_shelx_estimated_absorpt_t_max   0.836
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.53625(19) 0.69435(7) 0.50167(10) 0.0147(3) Uani 1 1 d . . . . .
O1 O 0.5917(4) 0.78887(14) 0.4802(2) 0.0178(7) Uani 1 1 d . . . . .
O2 O 0.2883(4) 0.72664(14) 0.5189(2) 0.0182(7) Uani 1 1 d . . . . .
O3 O 0.6356(4) 0.70718(14) 0.6323(2) 0.0176(7) Uani 1 1 d . . . . .
O4 O 0.4644(4) 0.60534(14) 0.5425(2) 0.0176(7) Uani 1 1 d . . . . .
O5 O 0.7789(4) 0.65898(15) 0.4756(2) 0.0203(7) Uani 1 1 d . . . . .
O6 O 0.4602(4) 0.67521(15) 0.3705(2) 0.0196(8) Uani 1 1 d . . . . .
C1 C 0.5869(7) 0.9029(2) 0.4714(4) 0.0271(12) Uani 1 1 d . . . . .
H1A H 0.7141 0.8966 0.4672 0.041 Uiso 1 1 calc R U . . .
H1B H 0.5722 0.9295 0.5231 0.041 Uiso 1 1 calc R U . . .
H1C H 0.5313 0.9242 0.4177 0.041 Uiso 1 1 calc R U . . .
C2 C 0.4990(6) 0.8385(2) 0.4811(3) 0.0152(10) Uani 1 1 d . . . . .
C3 C 0.3149(6) 0.8373(2) 0.4931(3) 0.0151(10) Uani 1 1 d . . . . .
C4 C 0.2185(6) 0.7814(2) 0.5132(3) 0.0170(10) Uani 1 1 d . . . . .
C5 C 0.0285(6) 0.7880(2) 0.5305(3) 0.0236(11) Uani 1 1 d . . . . .
H5A H -0.0187 0.7459 0.5439 0.035 Uiso 1 1 calc R U . . .
H5B H -0.0421 0.8058 0.4779 0.035 Uiso 1 1 calc R U . . .
H5C H 0.0217 0.8168 0.5810 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2211(6) 0.8962(2) 0.4870(3) 0.0182(11) Uani 1 1 d . . . . .
C7 C 0.7698(7) 0.6913(2) 0.7789(3) 0.0266(12) Uani 1 1 d . . . . .
H7A H 0.8308 0.7317 0.7691 0.040 Uiso 1 1 calc R U . . .
H7B H 0.8571 0.6595 0.8036 0.040 Uiso 1 1 calc R U . . .
H7C H 0.6821 0.6985 0.8205 0.040 Uiso 1 1 calc R U . . .
C8 C 0.6769(6) 0.6673(2) 0.6922(3) 0.0183(11) Uani 1 1 d . . . . .
C9 C 0.6351(6) 0.6002(2) 0.6821(3) 0.0182(11) Uani 1 1 d . . . . .
C10 C 0.5255(6) 0.5734(2) 0.6092(3) 0.0176(10) Uani 1 1 d . . . . .
C11 C 0.4794(7) 0.5033(2) 0.6123(3) 0.0286(13) Uani 1 1 d . . . . .
H11A H 0.3764 0.4943 0.5686 0.043 Uiso 1 1 calc R U . . .
H11B H 0.4506 0.4923 0.6716 0.043 Uiso 1 1 calc R U . . .
H11C H 0.5812 0.4776 0.5986 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7016(7) 0.5574(2) 0.7519(3) 0.0217(11) Uani 1 1 d . . . . .
C13 C 1.0208(7) 0.6116(3) 0.4153(4) 0.0402(16) Uani 1 1 d . . . . .
H13A H 1.0704 0.6110 0.4778 0.060 Uiso 1 1 calc R U . . .
H13B H 1.0938 0.6392 0.3820 0.060 Uiso 1 1 calc R U . . .
H13C H 1.0201 0.5680 0.3913 0.060 Uiso 1 1 calc R U . . .
C14 C 0.8328(6) 0.6370(2) 0.4072(4) 0.0217(11) Uani 1 1 d . . . . .
C15 C 0.7247(6) 0.6348(2) 0.3236(3) 0.0177(11) Uani 1 1 d . . . . .
C16 C 0.5407(7) 0.6531(2) 0.3098(3) 0.0210(11) Uani 1 1 d . . . . .
C17 C 0.4407(7) 0.6454(2) 0.2193(3) 0.0275(12) Uani 1 1 d . . . . .
H17A H 0.3135 0.6528 0.2222 0.041 Uiso 1 1 calc R U . . .
H17B H 0.4581 0.6018 0.1977 0.041 Uiso 1 1 calc R U . . .
H17C H 0.4850 0.6764 0.1787 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8012(6) 0.6091(2) 0.2504(3) 0.0215(11) Uani 1 1 d . . . . .
N1 N 0.1412(5) 0.94368(19) 0.4803(3) 0.0238(10) Uani 1 1 d . . . . .
N2 N 0.7573(6) 0.5225(2) 0.8067(3) 0.0320(11) Uani 1 1 d . . . . .
N3 N 0.8643(6) 0.58852(19) 0.1912(3) 0.0282(10) Uani 1 1 d . . . . .
Ag1 Ag 0.99781(5) 0.51808(2) 0.11361(2) 0.02109(12) Uani 1 1 d . . . . .
C19 C 0.1548(9) 0.6504(3) 0.6794(4) 0.0356(15) Uiso 0.8 1 d D U P A 1
H19A H 0.2270 0.6506 0.6292 0.043 Uiso 0.8 1 calc R U P A 1
H19B H 0.0319 0.6632 0.6566 0.043 Uiso 0.8 1 calc R U P A 1
Cl1 Cl 0.1520(3) 0.57167(9) 0.72378(15) 0.0531(6) Uani 0.8 1 d D . P A 1
Cl2 Cl 0.2440(3) 0.70625(10) 0.75986(15) 0.0427(5) Uani 0.8 1 d D . P A 1
O7 O 0.247(2) 0.5777(8) 0.7951(10) 0.0356(15) Uiso 0.2 1 d G U P B 2
C20 C 0.246(6) 0.6867(7) 0.752(2) 0.0356(15) Uiso 0.2 1 d G U P B 2
H20A H 0.3053 0.6933 0.8123 0.053 Uiso 0.2 1 calc R U P B 2
H20B H 0.1349 0.7116 0.7442 0.053 Uiso 0.2 1 calc R U P B 2
H20C H 0.3239 0.7008 0.7090 0.053 Uiso 0.2 1 calc R U P B 2
C21 C 0.204(2) 0.6172(6) 0.7385(10) 0.0356(15) Uiso 0.2 1 d G U P B 2
C22 C 0.107(3) 0.5964(11) 0.6531(11) 0.0356(15) Uiso 0.2 1 d G U P B 2
H22A H 0.0832 0.5503 0.6553 0.053 Uiso 0.2 1 calc R U P B 2
H22B H 0.1797 0.6053 0.6052 0.053 Uiso 0.2 1 calc R U P B 2
H22C H -0.0059 0.6197 0.6421 0.053 Uiso 0.2 1 calc R U P B 2
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'
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 O6 91.85(14) . .
O2 Mg1 O1 84.89(12) . .
O6 Mg1 O1 94.12(14) . .
O2 Mg1 O4 88.86(13) . .
O6 Mg1 O4 93.67(14) . .
O1 Mg1 O4 170.16(14) . .
O2 Mg1 O3 94.03(13) . .
O6 Mg1 O3 173.83(14) . .
O1 Mg1 O3 88.29(13) . .
O4 Mg1 O3 84.57(13) . .
O2 Mg1 O5 175.84(15) . .
O6 Mg1 O5 84.11(13) . .
O1 Mg1 O5 96.35(13) . .
O4 Mg1 O5 90.42(13) . .
O3 Mg1 O5 89.98(14) . .
C2 O1 Mg1 132.0(3) . .
C4 O2 Mg1 132.6(3) . .
C8 O3 Mg1 130.6(3) . .
C10 O4 Mg1 129.8(3) . .
C14 O5 Mg1 132.6(3) . .
C16 O6 Mg1 133.2(3) . .
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(4) . .
O1 C2 C1 118.7(4) . .
C3 C2 C1 118.3(4) . .
C6 C3 C2 117.8(4) . .
C6 C3 C4 117.3(4) . .
C2 C3 C4 124.9(4) . .
O2 C4 C3 122.5(4) . .
O2 C4 C5 118.4(4) . .
C3 C4 C5 119.1(4) . .
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 178.2(5) . .
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 122.6(4) . .
O3 C8 C7 117.9(4) . .
C9 C8 C7 119.5(4) . .
C10 C9 C12 117.0(4) . .
C10 C9 C8 124.6(4) . .
C12 C9 C8 118.3(4) . .
O4 C10 C9 123.2(4) . .
O4 C10 C11 118.5(4) . .
C9 C10 C11 118.4(4) . .
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 178.6(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 123.0(4) . .
O5 C14 C13 117.3(5) . .
C15 C14 C13 119.7(4) . .
C18 C15 C14 117.8(4) . .
C18 C15 C16 117.7(5) . .
C14 C15 C16 124.4(4) . .
O6 C16 C15 122.6(5) . .
O6 C16 C17 118.6(4) . .
C15 C16 C17 118.8(4) . .
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 179.5(6) . .
C6 N1 Ag1 146.6(4) . 2_655
C6 N1 Ag1 117.8(3) . 4_476
Ag1 N1 Ag1 94.39(14) 2_655 4_476
C12 N2 Ag1 146.7(4) . 3_766
C18 N3 Ag1 157.9(4) . .
N3 Ag1 N2 111.26(16) . 3_766
N3 Ag1 N1 125.65(15) . 2_645
N2 Ag1 N1 111.66(15) 3_766 2_645
N3 Ag1 N1 118.90(14) . 4_675
N2 Ag1 N1 98.40(15) 3_766 4_675
N1 Ag1 N1 85.61(14) 2_645 4_675
Cl2 C19 Cl1 111.7(4) . .
Cl2 C19 H19A 109.3 . .
Cl1 C19 H19A 109.3 . .
Cl2 C19 H19B 109.3 . .
Cl1 C19 H19B 109.3 . .
H19A C19 H19B 107.9 . .
C21 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C21 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O7 C21 C22 119.2 . .
O7 C21 C20 121.9 . .
C22 C21 C20 118.9 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O2 2.038(3) .
Mg1 O6 2.048(3) .
Mg1 O1 2.051(3) .
Mg1 O4 2.052(3) .
Mg1 O3 2.055(4) .
Mg1 O5 2.059(3) .
O1 C2 1.252(5) .
O2 C4 1.258(5) .
O3 C8 1.247(5) .
O4 C10 1.254(5) .
O5 C14 1.248(5) .
O6 C16 1.252(5) .
C1 C2 1.514(6) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.425(6) .
C3 C6 1.417(6) .
C3 C4 1.428(6) .
C4 C5 1.498(6) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 N1 1.158(6) .
C7 C8 1.504(7) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.439(6) .
C9 C10 1.419(7) .
C9 C12 1.431(7) .
C10 C11 1.507(6) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 N2 1.148(6) .
C13 C14 1.509(7) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.428(7) .
C15 C18 1.418(6) .
C15 C16 1.434(7) .
C16 C17 1.498(7) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 N3 1.150(6) .
N1 Ag1 2.280(4) 2_655
N1 Ag1 2.537(4) 4_476
N2 Ag1 2.256(5) 3_766
N3 Ag1 2.202(4) .
Ag1 N2 2.256(5) 3_766
Ag1 N1 2.280(4) 2_645
Ag1 N1 2.537(4) 4_675
C19 Cl2 1.765(6) .
C19 Cl1 1.776(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
O7 C21 1.2101 .
C20 C21 1.4939 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.4775 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
