Exploration of Gate-Opening and Breathing Phenomena in a Tailored Flexible Metal-Organic Framework.
Hyun, Sung-min; Lee, Jae Hwa; Jung, Gwan Yeong; Kim, Yun Kyeong; Kim, Tae Kyung; Jeoung, Sungeun; Kwak, Sang Kyu; Moon, Dohyun; Moon, Hoi Ri; Inorganic chemistry 55 (2016) 1920–1925; doi:10.1021/acs.inorgchem.5b02874

data_4347206
_publ_section_title
;
 Exploration of Gate-Opening and Breathing Phenomena in a Tailored
 Flexible Metal-Organic Framework.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1920
_journal_page_last               1925
_journal_paper_doi               10.1021/acs.inorgchem.5b02874
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C44 H74 N12 Ni2 O8'
_chemical_formula_sum            'C44 H74 N12 Ni2 O8'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 101.56(3)
_cell_angle_gamma                100.54(3)
_cell_formula_units_Z            2
_cell_length_a                   21.820(4)
_cell_length_b                   9.1860(18)
_cell_length_c                   16.167(3)
_cell_measurement_reflns_used    33795
_cell_measurement_temperature    195(2)
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_cell_measurement_theta_min      0.46
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_computing_data_collection
'PAL ADSC Quantum-210 ADX Program (Arvai & Nielsen, 1983)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
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_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79999
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_diffrn_reflns_av_unetI/netI     0.0466
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_diffrn_reflns_limit_h_max       23
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_diffrn_reflns_theta_min         1.605
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.990
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'HKL3000sm Scalepack(Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale purple'
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_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         6364
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1006
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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^)+(0.1914P)^2^+0.1403P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_block           pflexMOF_sq
_cod_original_cell_volume        2814.2(12)
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