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_4348215
_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_sum            'C98 H108 N6 Ni8 O32'
_chemical_formula_weight         2351.58
_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                108.734(3)
_cell_angle_beta                 105.788(3)
_cell_angle_gamma                101.737(2)
_cell_formula_units_Z            1
_cell_length_a                   13.291(2)
_cell_length_b                   13.838(2)
_cell_length_c                   16.545(4)
_cell_measurement_reflns_used    3998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.38
_cell_measurement_theta_min      2.36
_cell_volume                     2628.1(8)
_computing_cell_refinement       'Bruker Apex-II'
_computing_data_collection       'Bruker Apex-II'
_computing_data_reduction        'Bruker Apex-II'
_computing_molecular_graphics    'Bruker SHELXTL 6.31'
_computing_publication_material  'Bruker SHELXTL 6.31'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker SMART Apex-II'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17894
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  0.8907
_exptl_absorpt_correction_T_min  0.7561
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         11581
_refine_ls_number_restraints     612
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0818P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                7534
_reflns_number_total             11581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00048j2.cif
_cod_data_source_block           ap409a0m
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' 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.

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.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4348215