Temperature dependent structure formation and photoluminescence studies of a series of magnesium-based coordination networks
Paul J. Calderone; Debasis Banerjee; Anna M. Plonka; Sun Jin Kim; John B. Parise; Inorganica Chimica Acta 394 (2013) 452–458; doi:10.1016/j.ica.2012.08.033

data_1512770
_publ_section_title
;
 Temperature dependent structure formation and photoluminescence studies
 of a series of magnesium-based coordination networks
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              452
_journal_page_last               458
_journal_paper_doi               10.1016/j.ica.2012.08.033
_journal_volume                  394
_journal_year                    2013
_chemical_formula_moiety         'C7 H9 Mg N O5'
_chemical_formula_sum            'C7 H9 Mg N O5'
_chemical_formula_weight         211.46
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.9275(12)
_cell_length_b                   13.9275(12)
_cell_length_c                   8.0250(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1348.10(19)
_computing_cell_refinement       'Apex II (Bruker, 2009)'
_computing_data_collection       'Apex II (Bruker, 2009)'
_computing_data_reduction        'Apex II (Bruker, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            25454
_diffrn_reflns_theta_full        15.75
_diffrn_reflns_theta_max         15.75
_diffrn_reflns_theta_min         0.98
_diffrn_source                   'APS 15-ID C'
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2093
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0511
_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/[\s^2^(Fo^2^)+(0.0918P)^2^+1.8277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                1610
_reflns_number_total             2093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-452-458-3.cif
_cod_data_source_block           mhp22
_cod_original_cell_volume        1348.1(3)
_cod_database_code               1512770