Halogen-bonding in a new family of tris(haloanilato)metallate(iii) magnetic molecular building blocks.
Atzori, Matteo; Artizzu, Flavia; Sessini, Elisa; Marchiò, Luciano; Loche, Danilo; Serpe, Angela; Deplano, Paola; Concas, Giorgio; Pop, Flavia; Avarvari, Narcis; Laura Mercuri, Maria; Dalton transactions (Cambridge, England : 2003) 43 (2014) 7006–7019; doi:10.1039/c4dt00127c

data_7029723
_publ_section_title
;
 Halogen-bonding in a new family of tris(haloanilato)metallate(iii)
 magnetic molecular building blocks.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7006
_journal_page_last               7019
_journal_paper_doi               10.1039/c4dt00127c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C18 Cr I6 O12 3-, 3(N C16 H36 1+)'
_chemical_formula_sum            'C66 H108 Cr I6 N3 O12'
_chemical_formula_weight         1948.95
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.339(1)
_cell_length_b                   20.262(1)
_cell_length_c                   32.155(2)
_cell_measurement_reflns_used    48438
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      1.45
_cell_volume                     15857.5(14)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir2004
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEXII CCD'
_diffrn_measurement_method       'theta & 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  0.1185
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            152710
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.534
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7704
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         12407
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0659P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                7959
_reflns_number_total             12407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00127c2.cif
_cod_data_source_block           cria511
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029723.cif.
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7029723