Combination effect of ligand and ionic liquid components on the structure and property in manganese metal‒organic frameworks
Wei, Zhen; Zhang, Zong-Hui; Wang, Meng Meng; xu, ling; Liu, Bing; Jiao, Huan; CrystEngComm  (2017) –; doi:10.1039/C7CE01216K

data_7228881
_publ_section_title
;
 Combination effect of ligand and ionic liquid components on the structure
 and property in manganese metal--organic frameworks
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01216K
_journal_year                    2017
_chemical_formula_moiety
'C162 H102 Mn9 O52, 2(H2 O), 2(C8 H15 N2), C15 H8 N4, 2(C8 H13 N2)'
_chemical_formula_sum            'C209 H170 Mn9 N12 O54'
_chemical_formula_weight         4208.03
_chemical_name_systematic
;
 ? 
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1p9mj4
_audit_creation_date             2017-06-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-06-26 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                102.9370(10)
_cell_angle_beta                 92.1900(10)
_cell_angle_gamma                112.3730(10)
_cell_formula_units_Z            1
_cell_length_a                   13.5482(4)
_cell_length_b                   15.5614(5)
_cell_length_c                   27.8886(9)
_cell_measurement_reflns_used    76894
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.381
_cell_measurement_theta_min      2.357
_cell_volume                     5249.2(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Siemens SHELXTL^TM^ 5'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_diffrn_ambient_temperature      153.01
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            179532
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.40
_diffrn_source                   'rotating-anode generator'
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2165
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.790
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         18384
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0721
_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^)+(0.1244P)^2^+13.1807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2103
_reflns_number_gt                15981
_reflns_number_total             18384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01216k2.cif
_cod_data_source_block           2
_cod_database_code               7228881
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C5-C6
 1.4 with sigma of 0.01
 C7-C8
 1.45 with sigma of 0.01
 C5-C8
 2.8 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq, Uanis(O81) \\sim Ueq, Uanis(O132) \\sim Ueq, Uanis(N151)
\\sim Ueq, Uanis(C151) \\sim Ueq, Uanis(C154) \\sim Ueq, Uanis(C158) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.01
4.a Free rotating group:
 O1W(H1WA,H1WB)
4.b Ternary CH refined with riding coordinates:
 C131(H131)
4.c Secondary CH2 refined with riding coordinates:
 C145(H14D,H14E), C146(H14F,H14G), C147(H14H,H14I), C6(H6A,H6B), C7(H7A,H7B)
4.d Me refined with riding coordinates:
 C122(H12A,H12B,H12C), C132(H13A,H13B,H13C), C144(H14A,H14B,H14C), C148(H14J,
 H14K,H14L), C154(H15A,H15B,H15C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C)
4.e Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25),
 C26(H26), C32(H32), C33(H33), C35(H35), C36(H36), C42(H42), C43(H43), C45(H45),
  C46(H46), C52(H52), C53(H53), C55(H55), C56(H56), C62(H62), C63(H63),
 C65(H65), C66(H66), C72(H72), C73(H73), C75(H75), C76(H76), C82(H82), C83(H83),
  C85(H85), C86(H86), C92(H92), C93(H93), C95(H95), C96(H96), C102(H102),
 C103(H103), C105(H105), C106(H106), C112(H112), C113(H113), C115(H115),
 C116(H116), C141(H141), C143(H143), C142(H142), C152(H152), C1(H1), C3(H3),
 C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'