Multipurpose Metal‒Organic Framework for the Adsorption of Acetylene: Ethylene Purification and Carbon Dioxide Removal
Qazvini, Omid T.; Babarao, Ravichandar; Telfer, Shane G.; Chemistry of Materials 31 (2019) 4919–; doi:10.1021/acs.chemmater.9b01691

data_4003010
_publ_section_title
;
 Multipurpose Metal--Organic Framework for the Adsorption of Acetylene:
 Ethylene Purification and Carbon Dioxide Removal
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4919
_journal_paper_doi               10.1021/acs.chemmater.9b01691
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'C32 H26 Co5 N4 O20, 6(H2 O)'
_chemical_formula_sum            'C32 H38 Co5 N4 O26'
_chemical_formula_weight         1189.31
_chemical_name_systematic        MUF-17
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-04-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
????
;
_cell_angle_alpha                90
_cell_angle_beta                 94.224(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.4961(19)
_cell_length_b                   11.1880(5)
_cell_length_c                   21.9119(16)
_cell_measurement_reflns_used    5036
_cell_measurement_temperature    292.15
_cell_measurement_theta_max      69.1
_cell_measurement_theta_min      2.0
_cell_volume                     8678.2(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      292.15
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2678
_diffrn_reflns_av_unetI/netI     0.1334
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17789
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        33.404
_diffrn_reflns_theta_max         33.404
_diffrn_reflns_theta_min         5.716
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    15.533
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_description       block
_exptl_crystal_F_000             4808
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.420
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         1639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.420
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.1503
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3628
_refine_ls_wR_factor_ref         0.4129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                938
_reflns_number_total             1639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b01691_si_001.cif
_cod_data_source_block           muf17
_cod_database_code               4003010
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.511
_shelx_estimated_absorpt_t_min   0.306
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H) groups
2. Others
 Fixed Sof: O95(0.5) O96(0.5) H96A(0.5) H96B(0.5) H95A(0.5) H95B(0.5)
 Fixed X: H47(0.621282) H53(0.33298) H96A(0.608041) H96B(0.60217)
 H60A(0.55746) H60B(0.536069) H94A(0.33298) H94B(0.322701) H93A(0.237459)
 H93B(0.247769) H90A(0.280809) H90B(0.29864) H61A(0.31617) H61B(0.298241)
 H91A(0.41169) H91B(0.430069) H92A(0.516069) H92B(0.487169) H95A(0.55704)
 H95B(0.54842)
 Fixed Y: H47(0.66606) H53(0.59796) H96A(0.76147) H96B(0.85452) H60A(0.89656)
 H60B(0.834049) H94A(0.058081) H94B(0.08573) H93A(0.27811) H93B(0.35758)
 H90A(0.205449) H90B(0.10001) H61A(0.45592) H61B(0.459169) H91A(0.16985)
 H91B(0.143221) H92A(0.04438) H92B(0.09075) H95A(0.82347) H95B(0.86097)
 Fixed Z: H47(0.414929) H53(0.14406) H96A(0.162201) H96B(0.123881)
 H60A(0.35009) H60B(0.308161) H94A(-0.086551) H94B(-0.0283) H93A(0.144429)
 H93B(0.11482) H90A(0.075609) H90B(0.07181) H61A(0.03885) H61B(0.09075)
 H91A(0.171741) H91B(0.228221) H92A(0.14475) H92B(0.10931) H95A(0.15789)
 H95B(0.21561)
3.a Secondary CH2 refined with riding coordinates:
 N6(H6A,H6B), N7(H7A,H7B), N8(H8A,H8B), N9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C12(H12), C13(H13), C22(H22), C20(H20), C25(H25), C33(H33),
 C28(H28), C30(H30), C37(H37), C42(H42), C40(H40)
3.c Fitted hexagon refined as free rotating group:
 C15(C16,C12,C11,C13,C14), C22(C21,C20,C19,C25,C23), C31(C33,C27,C28,C29,C30),
 C37(C36,C42,C41,C40,C38)
;
_shelx_res_checksum              62887
_shelx_hkl_checksum              18719
_olex2_diffrn_ambient_temperature_device 292.15
_olex2_submission_original_sample_id MUF-17
_olex2_submission_special_instructions 'No special instructions were received'