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_1512769
_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_sum            'C18.67 H21 Mg N3 O8'
_chemical_formula_weight         439.69
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                   16.5956(4)
_cell_length_b                   16.5956(4)
_cell_length_c                   14.3508(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3422.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17186
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.75
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.9635
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal Plates'
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2169
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1087P)^2^+1.6525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                1453
_reflns_number_total             2169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-452-458-2.cif
_cod_data_source_block           mgbtc33
_cod_database_code               1512769