Novel topologies in NiII cluster chemistry: Incorporation of alkaline-earth metals in the new [NiII6MgII2] and [NiII8MII](M = Sr, Ba) cages
Guillem Aromí; Olivier Roubeau; Madeleine Helliwell; Simon J. Teat; Richard E. P. Winpenny; Dalton Trans.  (2003) 3436–3442; doi:10.1039/b304713j

data_7013127
_publ_section_title
;
 Novel topologies in NiII cluster chemistry: Incorporation of
 alkaline-earth metals in the new [NiII6MgII2] and [NiII8MII](M = Sr,
 Ba) cages
;
_journal_issue                   17
_journal_name_full               'Dalton Trans.'
_journal_page_first              3436
_journal_page_last               3442
_journal_paper_doi               10.1039/b304713j
_journal_year                    2003
_chemical_formula_sum            'C130 H168 Mg2 N19 Ni6 O32'
_chemical_formula_weight         2909.71
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                97.611(3)
_cell_angle_beta                 96.863(2)
_cell_angle_gamma                103.231(3)
_cell_formula_units_Z            1
_cell_length_a                   13.3879(17)
_cell_length_b                   16.4548(19)
_cell_length_c                   17.029(2)
_cell_measurement_reflns_used    4779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.28
_cell_volume                     3575.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18721
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.8468
_exptl_absorpt_correction_T_min  0.7247
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1529
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
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_refine_ls_number_reflns         12422
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_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0890
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1024P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                8080
_reflns_number_total             12422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304713j.txt
_cod_data_source_block           h:\s1464\work\s1464m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3575.8(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013127