Synthesis and Structural Characterization of Magnesium Based Coordination Networks in Different Solvents
Banerjee, Debasis; Finkelstein, Jeffrey; Smirnov, A.; Forster, Paul M.; Borkowski, Lauren A.; Teat, Simon J.; Parise, John B.; Crystal Growth & Design 11 (2011) 2572–; doi:10.1021/cg200327y

data_4500808
_publ_section_title
;
 Synthesis and Structural Characterization of Magnesium Based Coordination
 Networks in Different Solvents
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2572
_journal_paper_doi               10.1021/cg200327y
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C40 H44 Mg4 N8 O26.50'
_chemical_formula_sum            'C40 H44 Mg4 N8 O26.5'
_chemical_formula_weight         1158.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.912(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7442(14)
_cell_length_b                   14.2887(15)
_cell_length_c                   14.1178(14)
_cell_measurement_temperature    298(2)
_cell_volume                     2679.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17953
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1205
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5648
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0683P)^2^+1.2845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                3923
_reflns_number_total             5648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200327y_si_005.cif
_cod_data_source_block           pdc1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C40 H44 Mg4 N8 O26.50'
_cod_database_code               4500808