Assembling molecular triangles into discrete and infinite architectures
Inglis, Ross; Katsenis, Athanassios D.; Collins, Anna; White, Fraser; Milios, Constantinos J.; Papaefstathiou, Giannis S.; Brechin, Euan K.; CrystEngComm 12 (2010) 2064–; doi:10.1039/c002761h

data_7212617
_publ_section_title
;
 Assembling molecular triangles into discrete and infinite architectures
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2064
_journal_paper_doi               10.1039/c002761h
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source        'Ross Inglis'
_chemical_formula_moiety         '2(C81 H66 Cl3 Mn3 N6 O10), Cl O4, OH, 2MeOH'
_chemical_formula_sum            'C164 H141 Cl7 Mn6 N12 O27'
_chemical_formula_weight         3289.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   21.4412(13)
_cell_length_b                   21.4412(13)
_cell_length_c                   28.5829(17)
_cell_measurement_reflns_used    5614
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.2605
_cell_measurement_theta_min      2.3065
_cell_volume                     11379.8(12)
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22940
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.8580
_exptl_absorpt_correction_T_min  0.7323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             5082
_exptl_crystal_recrystallization_method
'Diffusion of n-hexane into MeOH solution'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.814
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         7686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0656
_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^)+(0.1077P)^2^+20.3300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1929
_reflns_number_gt                5838
_reflns_number_total             7686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002761h.txt
_cod_data_source_block           eb9028
_cod_original_sg_symbol_Hall     -R3
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7212617