Investigation of Porous Ni-Based Metal-Organic Frameworks Containing Paddle-Wheel Type Inorganic Building Units via High-Throughput Methods
Palanikumar Maniam; Norbert Stock; Inorganic Chemistry 50 (2011) 5085–5097; doi:10.1021/ic200381f

data_4325234
_publ_contact_author_address
;Institut fuer Anorganische Chemie, Universitaet Kiel,
Max-Eyth-Strasse 2, 24118 Kiel, Germany
;
_publ_contact_author_email       stock@ac.un-kiel.de
_publ_contact_author_fax         49(431)8801775
_publ_contact_author_name        'Prof. Dr. Norbert Stock'
_publ_contact_author_phone       49(431)8801675
_publ_section_title
;
 Investigation of Porous Ni-Based Metal-Organic Frameworks Containing
 Paddle-Wheel Type Inorganic Building Units via High-Throughput Methods
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5085
_journal_page_last               5097
_journal_paper_doi               10.1021/ic200381f
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C7 H9 N Ni O5'
_chemical_formula_weight         245.843
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.8230(4)
_cell_length_b                   13.8230(4)
_cell_length_c                   7.9625(2)
_cell_measurement_reflns_used    24812
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.91
_cell_volume                     1317.60(6)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15008
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.203
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.817695
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            'clear pale green'
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0091P)^2^+2.3111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                2125
_reflns_number_total             2588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200381f_si_003.cif
_cod_data_source_block           NiK
_cod_original_formula_sum        'C7 H9 N1 Ni1 O5'
_cod_database_code               4325234