A family of [Ni8] cages templated by μ6-peroxide from dioxygen activation
Perivolaris, Alexandros; Stoumpos, Constantinos C.; Karpinska, Jolanta; Ryder, Alan G.; Frost, Jamie M.; Mason, Kevin; Prescimone, Alessandro; Slawin, Alexandra M. Z.; Kessler, Vadim G.; Mathieson, Jennifer S.; Cronin, Leroy; Brechin, Euan K.; Papaefstathiou, Giannis S.; Inorg. Chem. Front. 1 (2014) 487–; doi:10.1039/C4QI00048J

data_4348217
_publ_section_title
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 A family of [Ni8] cages templated by \m6-peroxide from dioxygen
 activation
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_journal_issue                   6
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              487
_journal_paper_doi               10.1039/C4QI00048J
_journal_volume                  1
_journal_year                    2014
_chemical_formula_moiety
'Ni8,(C14 H10 N O2)6,(C7 H4 Cl O)2,O2(C H3 O)6 ,C H4 O)2,H2 0)2'
_chemical_formula_sum            'C106 H98 Cl2 N6 Ni8 O28'
_chemical_formula_weight         2444.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.446(6)
_cell_angle_beta                 108.768(13)
_cell_angle_gamma                104.964(10)
_cell_formula_units_Z            1
_cell_length_a                   13.372(10)
_cell_length_b                   14.701(11)
_cell_length_c                   15.110(11)
_cell_measurement_reflns_used    8405
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.6
_cell_volume                     2675(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26876
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1258
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.459
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         9695
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+4.8133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                9124
_reflns_number_total             9695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00048j2.cif
_cod_data_source_block           brech27
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4348217