Construction of 3-Fold-Interpenetrated Three-Dimensional Metal-Organic Frameworks of Nickel(II) for Highly Efficient Capture and Conversion of Carbon Dioxide.
Ugale, Bharat; Dhankhar, Sandeep Singh; Nagaraja, C. M.; Inorganic chemistry 55 (2016) 9757–9766; doi:10.1021/acs.inorgchem.6b01569

data_4348758
_publ_section_title
;
 Construction of 3-Fold-Interpenetrated Three-Dimensional Metal-Organic
 Frameworks of Nickel(II) for Highly Efficient Capture and Conversion of
 Carbon Dioxide.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9757
_journal_page_last               9766
_journal_paper_doi               10.1021/acs.inorgchem.6b01569
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C18 H18 N2 Ni O8.50'
_chemical_formula_sum            'C18 H18 N2 Ni O8.5'
_chemical_formula_weight         457.05
_chemical_name_common            Ni-muc-bpee
_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
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 102.153(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   37.060(5)
_cell_length_b                   13.328(5)
_cell_length_c                   9.373(5)
_cell_measurement_reflns_used    35251
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     4526(3)
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014);XPREP(Sheldrick,2014)'
_computing_molecular_graphics    'Ortep, Pluton, mercury, Olex2'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.233
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1236
_diffrn_reflns_av_unetI/netI     0.1192
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            34637
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_min         2.249
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/2
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.0757
_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^)+(0.1126P)^2^+12.2617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3009
_reflns_number_total             5652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01569_si_002.cif
_cod_data_source_block           Compound2Ni
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18 H18 N2 Ni O8.50'
_cod_database_code               4348758
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.813
_shelxl_version_number           2014-3
_shelx_res_checksum              61008
_shelx_hkl_checksum              45698