High capacity CO2 adsorption in a Mg(II)-based phosphine oxide coordination material.
Bohnsack, Alisha M.; Ibarra, Ilich A.; Hatfield, Peter W.; Yoon, Ji Woong; Hwang, Young Kyu; Chang, Jong-San; Humphrey, Simon M.; Chemical communications (Cambridge, England) 47 (2011) 4899–4901; doi:10.1039/c1cc10754b

data_7112705
_publ_section_title
;
 High capacity CO2 adsorption in a Mg(II)-based phosphine oxide
 coordination material.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4899
_journal_page_last               4901
_journal_paper_doi               10.1039/c1cc10754b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C42 H26 Mg4 O20 P2, C3 H7 N O'
_chemical_formula_sum            'C45 H33 Mg4 N O21 P2'
_chemical_formula_weight         1082.90
_chemical_name_common            PCM-11
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.8821(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5792(4)
_cell_length_b                   13.8958(4)
_cell_length_c                   20.7478(6)
_cell_measurement_reflns_used    17239
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.02
_cell_volume                     3783.66(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21285
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5893
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0783
_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^)+(0.1603P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2160
_refine_ls_wR_factor_ref         0.2384
_reflns_number_gt                4012
_reflns_number_total             5893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10754b.txt
_cod_data_source_block           sh0803b
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7112705