Enhancement of H2 uptake via fluorination but not lithiation for Zn4N8 and Zn4N6O type clusters.
Carl Redshaw; Surajit Jana; Congxiao Shang; Mark Elsegood; Xuesong Lu; Zhengxiao Guo; Chem.Commun. 46 (2010) 9055–; doi:10.1039/c0cc03380d

data_7105703
_publ_section_title
;
 Enhancement of H2 uptake via fluorination but not lithiation for Zn4N8
 and Zn4N6O type clusters.
;
_journal_name_full               Chem.Commun.
_journal_page_first              9055
_journal_paper_doi               10.1039/c0cc03380d
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C45 H28 F20 N6 O Zn4, C2 H3 N'
_chemical_formula_sum            'C47 H31 F20 N7 O Zn4'
_chemical_formula_weight         1351.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 95.088(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6416(19)
_cell_length_b                   13.399(2)
_cell_length_c                   34.942(6)
_cell_measurement_reflns_used    6977
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.56
_cell_measurement_theta_min      2.31
_cell_volume                     4962.6(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6710
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            43133
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        3
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2007/2, Sheldrick, G.M., (2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.850
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.0054(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         10393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.1067
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+119.8667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2492
_refine_ls_wR_factor_ref         0.2629
_reflns_number_gt                7686
_reflns_number_total             10393
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            C0CC03380D.TXT
_cod_data_source_block           2
_cod_original_cell_volume        4962.6(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7105703