Chromium(iii) stars and butterflies: synthesis, structural and magnetic studies of tetrametallic clusters.
Batchelor, Luke J.; Sander, Mario; Tuna, Floriana; Helliwell, Madeleine; Moro, Fabrizio; van Slageren, Joris; Burzurí, Enrique; Montero, Oscar; Evangelisti, Marco; Luis, Fernando; McInnes, Eric J. L.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5278–5284; doi:10.1039/c1dt10172b

data_7015854
_publ_section_title
;
 Chromium(iii) stars and butterflies: synthesis, structural and
 magnetic studies of tetrametallic clusters.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5278
_journal_page_last               5284
_journal_paper_doi               10.1039/c1dt10172b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         '(C42 H46 Cl6 Cr4 N6 O6), 2.5(C2 H3 N)'
_chemical_formula_sum            'C47 H53.5 Cl6 Cr4 N8.5 O6'
_chemical_formula_weight         1254.18
_chemical_name_common            '[Cr4(tmp)2(bpy)3Cl6],2.5(MeCN)'
_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                83.13(3)
_cell_angle_beta                 77.85(3)
_cell_angle_gamma                64.92(3)
_cell_formula_units_Z            2
_cell_length_a                   11.841(2)
_cell_length_b                   12.681(3)
_cell_length_c                   19.725(4)
_cell_measurement_reflns_used    3802
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.031
_cell_measurement_theta_min      2.359
_cell_volume                     2620.9(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20926
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         10547
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+4.6126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                8197
_reflns_number_total             10547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10172b.txt
_cod_data_source_block           cr4_2
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2620.9(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C47 H53.50 Cl6 Cr4 N8.50 O6'
_cod_database_code               7015854