Neutral mixed-metal coordination polymers based on a ditopic acetylacetonate, Mg(II) and Ag(I): syntheses, characterization and solvent-dependent topologies
Guo, Qianqian; Englert, Ulli; Dalton Trans.  (2017) –; doi:10.1039/C7DT01283G

data_7043266
_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
'C50 H56 Ag2 Mg3 N8 O18, 2(C3 H7 N O), 2(C H4 O)'
_chemical_formula_sum            'C58 H78 Ag2 Mg3 N10 O22'
_chemical_formula_weight         1555.97
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4437(12)
_cell_length_b                   14.1394(10)
_cell_length_c                   29.0311(19)
_cell_measurement_reflns_used    2981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.27
_cell_measurement_theta_min      2.34
_cell_volume                     7160.3(8)
_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 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            63021
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.478
_diffrn_reflns_theta_min         1.403
_diffrn_source                   'Incoatec microsource'
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7378
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+7.5647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5505
_reflns_number_total             7378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01283g2.cif
_cod_data_source_block           5
_cod_database_code               7043266
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.897
_shelxl_version_number           2013-4
_shelx_res_checksum              97369