Rational Construction of Breathing Metal-Organic Frameworks through Synergy of a Stretchy Ligand and Highly Variable π-π Interaction.
Zhang, Ying; Meng, Xiao-Qing; Ding, Hao-Jing; Wang, Xi; Yu, Mei-Hui; Zhang, Shu-Ming; Chang, Ze; Bu, Xian-He; ACS applied materials & interfaces 11 (2019) 20995–21003; doi:10.1021/acsami.9b04759

data_4514574
_publ_section_title
;
 Rational Construction of Breathing Metal-Organic Frameworks through
 Synergy of a Stretchy Ligand and Highly Variable \p-\p Interaction.
;
_journal_issue                   23
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              20995
_journal_page_last               21003
_journal_paper_doi               10.1021/acsami.9b04759
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C64 H40 Cd2 N16 O8'
_chemical_formula_sum            'C64 H40 Cd2 N16 O8'
_chemical_formula_weight         1385.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_cell_length_c                   18.1489(4)
_cell_measurement_reflns_used    25803
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      74.0010
_cell_measurement_theta_min      4.1640
_cell_volume                     3700.22(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.00(10)
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_diffrn_measured_fraction_theta_max 0.967
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43475
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.253
_diffrn_reflns_theta_min         4.183
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1013P)^2^+46.9543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2612
_refine_ls_wR_factor_ref         0.2640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12960
_reflns_number_total             14569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b04759_si_005.cif
_cod_data_source_block           1'b
_cod_database_code               4514574
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
 C36(H36), C38(H38), C39(H39), C41(H41), C42(H42), C45(H45), C46(H46), C48(H48),
  C49(H49), C52(H52), C53(H53), C55(H55), C56(H56), C59(H59), C60(H60),
 C62(H62), C63(H63)
;
_shelx_res_checksum              41340
_shelx_hkl_checksum              31710
_shelx_fab_checksum              66969
_olex2_submission_special_instructions 'No special instructions were received'