Planar [Ni7] discs as double-bowl, pseudo metallacalix[6]arene host cavities
Meally, Seán T.; Karotsis, Georgios; Brechin, Euan K.; Papaefstathiou, Giannis S.; Dunne, Peter W.; McArdle, Patrick; Jones, Leigh F.; CrystEngComm 12 (2010) 59–; doi:10.1039/b914538a

data_7211779
_publ_section_title
;
 Planar [Ni7] discs as double-bowl, pseudo metallacalix[6]arene host
 cavities
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              59
_journal_paper_doi               10.1039/b914538a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C58 H66 Br6 N10 Ni7 O24'
_chemical_formula_weight         2177.64
_chemical_name_common            (Ni7(OH)6(L2)6)(NO3)2.2MeCN
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.603(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.8575(14)
_cell_length_b                   11.1352(3)
_cell_length_c                   27.4079(13)
_cell_measurement_temperature    373(2)
_cell_volume                     8296.6(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      373(2)
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
1 omega 51.00 90.00 1.0000 70.0000
omega____ theta____ kappa____ phi______ frames
- 19.5778 77.0000 -120.0000 39
2 omega -10.00 87.00 1.0000 70.0000
omega____ theta____ kappa____ phi______ frames
- 19.5778 77.0000 -150.0000 97
3 omega -21.00 80.00 1.0000 70.0000
omega____ theta____ kappa____ phi______ frames
- 19.5778 21.0000 -136.0000 101
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0205093959
_diffrn_orient_matrix_UB_12      0.0134896450
_diffrn_orient_matrix_UB_13      -0.0077844625
_diffrn_orient_matrix_UB_21      0.0160299555
_diffrn_orient_matrix_UB_22      -0.0113405526
_diffrn_orient_matrix_UB_23      0.0255346062
_diffrn_orient_matrix_UB_31      0.0015659969
_diffrn_orient_matrix_UB_32      -0.0612051726
_diffrn_orient_matrix_UB_33      -0.0064358310
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.1312
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            18887
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.6741
_exptl_absorpt_coefficient_mu    4.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4328
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.892
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0677P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                3779
_reflns_number_total             7348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914538a.txt
_cod_data_source_block           lfj41c-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        8296.6(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7211779