#------------------------------------------------------------------------------
#$Date: 2017-06-08 05:11:59 +0300 (Thu, 08 Jun 2017) $
#$Revision: 197637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/32/7043268.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_7043268
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, C H2 Cl2'
_chemical_formula_sum            'C19 H20 Ag Cl2 Mg N3 O6'
_chemical_formula_weight         589.46
_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                 97.172(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5530(8)
_cell_length_b                   20.872(2)
_cell_length_c                   15.1614(17)
_cell_measurement_reflns_used    2798
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.84
_cell_measurement_theta_min      2.38
_cell_volume                     2371.4(4)
_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 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20496
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.854
_diffrn_reflns_theta_min         2.375
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       rod
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0171P)²+2.1623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3788
_reflns_number_total             4586
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01283g2.cif
_cod_data_source_block           2a
_cod_original_cell_volume        2371.5(4)
_cod_database_code               7043268
_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   0.763
_shelx_estimated_absorpt_t_max   0.804
_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
Mg1 Mg 0.53586(14) 0.69433(5) 0.50154(7) 0.0129(2) Uani 1 1 d . .
O1 O 0.5921(3) 0.78909(10) 0.48103(15) 0.0178(5) Uani 1 1 d . .
O2 O 0.2860(3) 0.72707(10) 0.51705(14) 0.0169(5) Uani 1 1 d . .
O3 O 0.6325(3) 0.70656(10) 0.63273(14) 0.0176(5) Uani 1 1 d . .
O4 O 0.4601(3) 0.60529(10) 0.54145(14) 0.0171(5) Uani 1 1 d . .
O5 O 0.7785(3) 0.65805(11) 0.47770(15) 0.0191(5) Uani 1 1 d . .
O6 O 0.4622(3) 0.67551(11) 0.36959(14) 0.0187(5) Uani 1 1 d . .
C1 C 0.5875(5) 0.90244(16) 0.4734(3) 0.0250(8) Uani 1 1 d . .
H1A H 0.7140 0.8960 0.4676 0.038 Uiso 1 1 calc R U
H1B H 0.5763 0.9284 0.5263 0.038 Uiso 1 1 calc R U
H1C H 0.5294 0.9246 0.4206 0.038 Uiso 1 1 calc R U
C2 C 0.4996(4) 0.83859(15) 0.4822(2) 0.0158(7) Uani 1 1 d . .
C3 C 0.3141(4) 0.83796(15) 0.4924(2) 0.0140(7) Uani 1 1 d . .
C4 C 0.2167(4) 0.78156(15) 0.5118(2) 0.0153(7) Uani 1 1 d . .
C5 C 0.0253(4) 0.78860(16) 0.5275(3) 0.0233(8) Uani 1 1 d . .
H5A H -0.0231 0.7465 0.5401 0.035 Uiso 1 1 calc R U
H5B H -0.0439 0.8067 0.4744 0.035 Uiso 1 1 calc R U
H5C H 0.0181 0.8171 0.5782 0.035 Uiso 1 1 calc R U
C6 C 0.2194(4) 0.89644(16) 0.4849(2) 0.0163(7) Uani 1 1 d . .
C7 C 0.7654(5) 0.69006(17) 0.7802(2) 0.0228(8) Uani 1 1 d . .
H7A H 0.8280 0.7301 0.7709 0.034 Uiso 1 1 calc R U
H7B H 0.8515 0.6578 0.8055 0.034 Uiso 1 1 calc R U
H7C H 0.6770 0.6976 0.8212 0.034 Uiso 1 1 calc R U
C8 C 0.6729(4) 0.66645(16) 0.6930(2) 0.0171(7) Uani 1 1 d . .
C9 C 0.6313(4) 0.59955(15) 0.6826(2) 0.0173(7) Uani 1 1 d . .
C10 C 0.5208(4) 0.57318(16) 0.6077(2) 0.0174(7) Uani 1 1 d . .
C11 C 0.4724(5) 0.50285(17) 0.6103(2) 0.0261(8) Uani 1 1 d . .
H11A H 0.3702 0.4942 0.5655 0.039 Uiso 1 1 calc R U
H11B H 0.4412 0.4920 0.6694 0.039 Uiso 1 1 calc R U
H11C H 0.5744 0.4768 0.5979 0.039 Uiso 1 1 calc R U
C12 C 0.6943(5) 0.55689(16) 0.7522(2) 0.0204(7) Uani 1 1 d . .
C13 C 1.0208(5) 0.6087(2) 0.4190(3) 0.0334(10) Uani 1 1 d . .
H13A H 1.1010 0.6395 0.3956 0.050 Uiso 1 1 calc R U
H13B H 1.0214 0.5684 0.3858 0.050 Uiso 1 1 calc R U
H13C H 1.0613 0.6007 0.4820 0.050 Uiso 1 1 calc R U
C14 C 0.8337(4) 0.63567(15) 0.4093(2) 0.0170(7) Uani 1 1 d . .
C15 C 0.7275(4) 0.63433(15) 0.3248(2) 0.0170(7) Uani 1 1 d . .
C16 C 0.5448(5) 0.65298(15) 0.3099(2) 0.0178(7) Uani 1 1 d . .
C17 C 0.4464(5) 0.64561(18) 0.2185(2) 0.0264(8) Uani 1 1 d . .
H17A H 0.3183 0.6516 0.2207 0.040 Uiso 1 1 calc R U
H17B H 0.4676 0.6027 0.1959 0.040 Uiso 1 1 calc R U
H17C H 0.4887 0.6778 0.1790 0.040 Uiso 1 1 calc R U
C18 C 0.8061(5) 0.60854(16) 0.2519(2) 0.0211(7) Uani 1 1 d . .
N1 N 0.1406(4) 0.94390(14) 0.47839(19) 0.0214(6) Uani 1 1 d . .
N2 N 0.7468(4) 0.52184(14) 0.8079(2) 0.0261(7) Uani 1 1 d . .
N3 N 0.8708(4) 0.58813(14) 0.1934(2) 0.0264(7) Uani 1 1 d . .
Ag1 Ag 1.00456(3) 0.51895(2) 0.11387(2) 0.01775(9) Uani 1 1 d . .
C19 C 0.1499(6) 0.65104(19) 0.6785(3) 0.0352(10) Uani 1 1 d . .
H19A H 0.2223 0.6510 0.6284 0.042 Uiso 1 1 calc R U
H19B H 0.0268 0.6640 0.6552 0.042 Uiso 1 1 calc R U
Cl1 Cl 0.14671(17) 0.57271(6) 0.72387(9) 0.0556(3) Uani 1 1 d . .
Cl2 Cl 0.23986(14) 0.70667(6) 0.75960(7) 0.0435(3) 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'
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
O6 Mg1 O3 173.75(10) . .
O6 Mg1 O2 91.97(10) . .
O3 Mg1 O2 93.94(10) . .
O6 Mg1 O1 94.18(10) . .
O3 Mg1 O1 88.38(10) . .
O2 Mg1 O1 84.66(9) . .
O6 Mg1 O5 84.08(9) . .
O3 Mg1 O5 89.95(10) . .
O2 Mg1 O5 175.80(10) . .
O1 Mg1 O5 97.03(10) . .
O6 Mg1 O4 93.58(10) . .
O3 Mg1 O4 84.57(9) . .
O2 Mg1 O4 88.49(10) . .
O1 Mg1 O4 169.81(10) . .
O5 Mg1 O4 90.32(10) . .
C2 O1 Mg1 131.9(2) . .
C4 O2 Mg1 132.9(2) . .
C8 O3 Mg1 130.7(2) . .
C10 O4 Mg1 129.4(2) . .
C14 O5 Mg1 132.6(2) . .
C16 O6 Mg1 132.8(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 123.5(3) . .
O1 C2 C1 118.6(3) . .
C3 C2 C1 117.9(3) . .
C6 C3 C2 118.5(3) . .
C6 C3 C4 117.2(3) . .
C2 C3 C4 124.3(3) . .
O2 C4 C3 122.5(3) . .
O2 C4 C5 118.9(3) . .
C3 C4 C5 118.7(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 179.4(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 122.8(3) . .
O3 C8 C7 118.0(3) . .
C9 C8 C7 119.2(3) . .
C12 C9 C10 117.2(3) . .
C12 C9 C8 118.7(3) . .
C10 C9 C8 124.0(3) . .
O4 C10 C9 123.5(3) . .
O4 C10 C11 118.4(3) . .
C9 C10 C11 118.1(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 179.0(4) . .
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 119.7(3) . .
C16 C15 C14 124.3(3) . .
C16 C15 C18 118.0(3) . .
C14 C15 C18 117.6(3) . .
O6 C16 C15 123.2(3) . .
O6 C16 C17 118.2(3) . .
C15 C16 C17 118.6(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 179.4(4) . .
C6 N1 Ag1 147.5(3) . 2_655
C6 N1 Ag1 116.8(2) . 4_476
Ag1 N1 Ag1 94.27(10) 2_655 4_476
C12 N2 Ag1 144.4(3) . 3_766
C18 N3 Ag1 159.1(3) . .
N3 Ag1 N2 111.56(11) . 3_766
N3 Ag1 N1 124.43(11) . 2_645
N2 Ag1 N1 111.51(10) 3_766 2_645
N3 Ag1 N1 120.23(10) . 4_675
N2 Ag1 N1 98.42(10) 3_766 4_675
N1 Ag1 N1 85.73(10) 2_645 4_675
Cl2 C19 Cl1 111.0(2) . .
Cl2 C19 H19A 109.4 . .
Cl1 C19 H19A 109.4 . .
Cl2 C19 H19B 109.4 . .
Cl1 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O6 2.047(2) .
Mg1 O3 2.047(2) .
Mg1 O2 2.048(2) .
Mg1 O1 2.055(2) .
Mg1 O5 2.056(2) .
Mg1 O4 2.058(2) .
O1 C2 1.249(4) .
O2 C4 1.251(4) .
O3 C8 1.249(4) .
O4 C10 1.247(4) .
O5 C14 1.255(4) .
O6 C16 1.254(4) .
C1 C2 1.502(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.428(4) .
C3 C6 1.412(4) .
C3 C4 1.438(4) .
C4 C5 1.501(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 N1 1.153(4) .
C7 C8 1.500(5) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.436(4) .
C9 C12 1.418(5) .
C9 C10 1.432(5) .
C10 C11 1.515(5) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 N2 1.150(4) .
C13 C14 1.511(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.425(5) .
C15 C16 1.424(5) .
C15 C18 1.424(5) .
C16 C17 1.496(5) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 N3 1.147(4) .
N1 Ag1 2.287(3) 2_655
N1 Ag1 2.531(3) 4_476
N2 Ag1 2.259(3) 3_766
N3 Ag1 2.205(3) .
Ag1 N2 2.259(3) 3_766
Ag1 N1 2.287(3) 2_645
Ag1 N1 2.531(3) 4_675
C19 Cl2 1.764(4) .
C19 Cl1 1.775(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
