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_7228880
_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         '0.5(C84 H48 Mn4 O30), C8 N3, C N, C7 N2'
_chemical_formula_sum            'C58 H24 Mn2 N6 O15'
_chemical_formula_weight         1154.71
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1p9mf1
_audit_creation_date             2017-06-24
_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                90.00
_cell_angle_beta                 118.484(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1583(12)
_cell_length_b                   21.2584(12)
_cell_length_c                   16.2295(8)
_cell_measurement_reflns_used    4899
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5950
_cell_measurement_theta_min      3.3810
_cell_volume                     5506.5(6)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0671
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25999
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.47
_diffrn_source                   'rotating-anode generator'
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1028P)^2^+6.5465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1872
_reflns_number_gt                3463
_reflns_number_total             4979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01216k2.cif
_cod_data_source_block           12_CCDC2
_cod_database_code               7228880
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 N2, C5
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.004
 C11, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 N1, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.002
 N1, C4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 N42, C45
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C41, C45
 with sigma for 1-2 distances of 0.006 and sigma for 1-3 distances of 0.003
 C46, C47
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C11, C12
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 N42, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.002
 O22, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
3.a 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)
;
_olex2_submission_special_instructions 'No special instructions were received'