Physisorption-induced structural change directing carbon monoxide chemisorption and nitric oxide coordination on hemilabile porous metal organic framework NaNi3(OH)(SIP)2(H2O)5·H2O (SIP = 5-sulfoisophthalate)
Bell, Jon G.; Morris, Samuel A.; Aidoudi, Farida; McCormick, Laura J.; Morris, Russell E.; Thomas, K. Mark; Journal of Materials Chemistry A 5 (2017) 23577–; doi:10.1039/C7TA05910H

data_7236636
_publ_section_title
;
 Physisorption-induced structural change directing carbon monoxide
 chemisorption and nitric oxide coordination on hemilabile porous metal
 organic&#x00A0;framework NaNi3(OH)(SIP)2(H2O)5&#x00B7;H2O (SIP =
 5-sulfoisophthalate)
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              23577
_journal_paper_doi               10.1039/C7TA05910H
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C16.3 H11 Na Ni3 O17.3 S2'
_chemical_formula_weight         746.89
_chemical_name_common            'CO loaded Nickel 5-sulphoisophthalate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-30 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                104.340(3)
_cell_angle_beta                 91.715(3)
_cell_angle_gamma                110.678(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8418(16)
_cell_length_b                   10.9891(18)
_cell_length_c                   12.587(2)
_cell_measurement_reflns_used    3832
_cell_measurement_temperature    400(2)
_cell_measurement_theta_max      29.90
_cell_measurement_theta_min      2.43
_cell_volume                     1223.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      400(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.1173
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12300
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         29.919
_diffrn_reflns_theta_min         2.247
_diffrn_source                   'Advanced Ligth Source, station 11.3.1'
_exptl_absorpt_coefficient_mu    3.133
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (G.M. Sheldrick)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_description       rod
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.009
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5431
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0258P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3447
_reflns_number_total             5431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta05910h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        1223.6(3)
_cod_original_formula_sum        'C16.30 H11 Na Ni3 O17.30 S2'
_cod_database_code               7236636
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              60684