Octanuclear cobalt and nickel cages featuring formate ligands
Cadiou, Cyril; Coxall, Robert A.; Graham, Alasdair; Harrison, Andrew; Helliwell, Madeleine; Parsons, Simon; Winpenny, Richard E. P.; Chemical Communications  (2002) 1106–; doi:10.1039/b202062a

data_7114233
_publ_section_title
;
 Octanuclear cobalt and nickel cages featuring formate ligands
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              1106
_journal_paper_doi               10.1039/b202062a
_journal_year                    2002
_chemical_formula_moiety
'[Ni10(OH)6(chpH)(chp)6(O2CCPh3)6(NO3)2(MeCN)3].8MeCN.2H2O'
_chemical_formula_sum            'C182 H202 Cl7 N20 Ni10 O33'
_chemical_formula_weight         4032.89
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_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                88.149(2)
_cell_angle_beta                 76.9650(10)
_cell_angle_gamma                71.0330(10)
_cell_formula_units_Z            2
_cell_length_a                   18.3048(14)
_cell_length_b                   18.7041(15)
_cell_length_c                   27.2303(12)
_cell_measurement_reflns_used    7024
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      52
_cell_measurement_theta_min      4
_cell_volume                     8581.1(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            52093
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4194
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.694
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    'riding, rotating groups me'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2069
_refine_ls_number_reflns         29903
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1645
_reflns_number_gt                20087
_reflns_number_total             29903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202062a.txt
_cod_data_source_block           nia278
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114233