Acetylene Separation by a Ca-MOF Containing Accessible Sites of Open Metal Centers and Organic Groups.
Wang, Gang-Ding; Li, Yong-Zhi; Zhang, Wan-Fang; Hou, Lei; Wang, Yao-Yu; Zhu, Zhonghua; ACS applied materials & interfaces 13 (2021) 58862–58870; doi:10.1021/acsami.1c20533

data_4519207
_publ_section_title
;
 Acetylene Separation by a Ca-MOF Containing Accessible Sites of Open
 Metal Centers and Organic Groups.
;
_journal_issue                   49
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              58862
_journal_page_last               58870
_journal_paper_doi               10.1021/acsami.1c20533
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C9 H10 Ca N5 O3'
_chemical_formula_weight         276.30
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   31.8746(14)
_cell_length_b                   31.8746(14)
_cell_length_c                   8.8989(4)
_cell_measurement_reflns_used    14038
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.40
_cell_volume                     7829.9(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            37297
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.354
_diffrn_reflns_theta_min         2.556
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_description       block
_exptl_crystal_F_000             2574
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.5503
_refine_diff_density_max         1.595
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0955
_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^)+(0.0100P)^2^+200.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2747
_reflns_number_total             3152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c20533_si_001.cif
_cod_data_source_block           ca_sq
_cod_original_cell_volume        7829.9(8)
_cod_database_code               4519207
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.964
_shelx_res_checksum              99101
_shelx_hkl_checksum              73018
_shelx_fab_checksum              37384