Towards Langmuir-Blodgett films of magnetically interesting materials: solution equilibria in amphiphilic iron(II) complexes of a triazole-containing ligand.
White, Nicholas G.; Feltham, Humphrey L. C.; Gandolfi, Claudio; Albrecht, Martin; Brooker, Sally; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3751–3758; doi:10.1039/b923923e

data_7024984
_publ_section_title
;
 Towards Langmuir-Blodgett films of magnetically interesting materials:
 solution equilibria in amphiphilic iron(II) complexes of a
 triazole-containing ligand.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3751
_journal_page_last               3758
_journal_paper_doi               10.1039/b923923e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C56 H86 Fe N12 O6 S2'
_chemical_formula_weight         1143.34
_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                102.047(3)
_cell_angle_beta                 97.982(3)
_cell_angle_gamma                104.035(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0978(6)
_cell_length_b                   14.2697(10)
_cell_length_c                   22.0872(15)
_cell_measurement_reflns_used    7109
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.42
_cell_volume                     2958.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      92(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62470
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.8048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         12032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0424P)^2^+6.9371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                9921
_reflns_number_total             12032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b923923e_ccdc_741107_741108.txt
_cod_data_source_block           nw454
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024984