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_4347205
_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, 3(C2 H3 N), H2 O'
_chemical_formula_sum            'C28 H48 N9 Ni O5'
_chemical_formula_weight         649.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 114.98(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.313(6)
_cell_length_b                   11.935(2)
_cell_length_c                   22.254(5)
_cell_measurement_reflns_used    112710
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      33.547
_cell_measurement_theta_min      0.361
_cell_volume                     7057(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)'
_computing_publication_material  'WinGX, enCifer 1.5.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.62998
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35779
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        22.209
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.219
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'HKL3000sm Scalepack(Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9601
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0843P)^2^+4.5402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8755
_reflns_number_total             9601
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02874_si_002.cif
_cod_data_source_block           exflexMOF
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4347205
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              95569
_shelx_hkl_checksum              62377