Enhanced gas-sorption properties of a high surface area, ultramicroporous magnesium formate
Spanopoulos, I.; Bratsos, I.; Tampaxis, Ch.; Kourtellaris, A.; Tasiopoulos, A.; Charalambopoulou, G.; Steriotis, T. A.; Trikalitis, P. N.; CrystEngComm 17 (2015) 532–; doi:10.1039/C4CE01667J

data_7218887
_publ_section_title
;
 Enhanced gas-sorption properties of a high surface area, ultramicroporous
 magnesium formate
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              532
_journal_paper_doi               10.1039/C4CE01667J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C10 H13 Mg3 O13'
_chemical_formula_weight         414.13
_chemical_name_systematic        'alfa-Magnesium formate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.44(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.416(2)
_cell_length_b                   10.013(2)
_cell_length_c                   14.914(3)
_cell_measurement_reflns_used    8788
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      32.12
_cell_measurement_theta_min      2.28
_cell_volume                     1704.3(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1568
_diffrn_reflns_av_unetI/netI     0.1108
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31145
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.006
_diffrn_reflns_theta_min         2.220
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.9856
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       cubic
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         5849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3415
_reflns_number_total             5849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01667j2.cif
_cod_data_source_block           alfa_Mg-formate
_cod_depositor_comments
'Adding full bibliography for 7218887--7218888.cif.'
_cod_original_cell_volume        1704.4(6)
_cod_database_code               7218887
_shelxl_version_number           2013-4
_shelx_res_checksum              36439