Self-assembly of FeIII complexes via hydrogen bonded water molecules into supramolecular coordination networks
McKeogh, Ian; Hill, Jonathan P.; Collins, Emily S.; McCabe, Thomas; Powell, Annie K.; Schmitt, Wolfgang; New Journal of Chemistry 31 (2007) 1882–; doi:10.1039/b711185a

data_7052215
_publ_section_title
;
 Self-assembly of FeIII complexes via hydrogen bonded water molecules
 into supramolecular coordination networks
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1882
_journal_paper_doi               10.1039/b711185a
_journal_volume                  31
_journal_year                    2007
_chemical_formula_sum            'C31 H45 Fe N O11'
_chemical_formula_weight         663.53
_chemical_name_systematic
;
?
;
_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                 108.938(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.988(18)
_cell_length_b                   9.206(4)
_cell_length_c                   16.552(6)
_cell_measurement_temperature    200(2)
_cell_volume                     6484(5)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Smart'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32168
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.95000
_exptl_absorpt_correction_T_min  0.884407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         8039
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+2.2449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                6611
_reflns_number_total             8039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711185a.txt
_cod_data_source_block           ian5bm
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7052215