New multifunctional 3D porous metal-organic framework with selective gas adsorption, efficient chemical fixation of CO<sub>2</sub> and dye adsorption.
Cheng, Shan; Wu, Yunlong; Jin, Jing; Liu, Jiao; Wu, Dan; Yang, Guoping; Wang, Yao-Yu; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7612–7618; doi:10.1039/c9dt01249d

data_7701591
_publ_section_title
;
 New multifunctional 3D porous metal-organic framework with selective gas
 adsorption, efficient chemical fixation of CO<sub>2</sub> and dye
 adsorption.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7612
_journal_page_last               7618
_journal_paper_doi               10.1039/c9dt01249d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C42 H26 Mn4 N2 O20'
_chemical_formula_sum            'C42 H26 Mn4 N2 O20'
_chemical_formula_weight         1098.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-11-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-10-09 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                95.044(3)
_cell_angle_beta                 98.639(3)
_cell_angle_gamma                104.313(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5081(18)
_cell_length_b                   12.8515(19)
_cell_length_c                   23.570(3)
_cell_measurement_reflns_used    2965
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.302
_cell_measurement_theta_min      2.567
_cell_volume                     3310.8(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16570
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.649
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0660 before and 0.0470 after correction. The Ratio of minimum to maximum transmission is 0.8758. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11392
_refine_ls_number_restraints     582
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1419P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7578
_reflns_number_total             11392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01249d2.cif
_cod_data_source_block           qq_sq
_cod_database_code               7701591
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Riding coordinates:
 O11(H11A,H11B), O13(H13A,H13B), O14(H14A,H14B), O20(H20A,H20B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20),
 C21(H21), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C41(H41), C42(H42)
;
_shelx_res_checksum              81012
_shelx_hkl_checksum              74075
_shelx_fab_checksum              77029
_olex2_submission_special_instructions 'No special instructions were received'