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_4347204
_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         'C22 H37 N6 Ni O4'
_chemical_formula_sum            'C22 H37 N6 Ni O4'
_chemical_formula_weight         508.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 114.76(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.788(6)
_cell_length_b                   11.995(2)
_cell_length_c                   22.094(4)
_cell_measurement_reflns_used    81291
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      33.43
_cell_measurement_theta_min      0.37
_cell_volume                     7169(3)
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_collection
'PAL ADSC Quantum-210 ADX Program (Arvai & Nielsen, 1983)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Putz, Brandenburg, 2007)'
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_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.65002
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_number            30128
_diffrn_reflns_point_group_measured_fraction_full 0.912
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_diffrn_reflns_theta_full        22.955
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_diffrn_reflns_theta_min         2.737
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.874
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_exptl_absorpt_process_details
'HKL3000sm Scalepack(Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    0.942
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_exptl_crystal_F_000             2168
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_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         8436
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+5.7963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                8114
_reflns_number_total             8436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02874_si_001.cif
_cod_data_source_block           asflexMOF_sq
_cod_original_cell_volume        7168(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4347204
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.874
_shelx_estimated_absorpt_t_max   0.957
_shelx_res_checksum              79738
_shelx_hkl_checksum              64109
_shelx_fab_checksum              46873