1,4-Di(1,2,3-triazol-1-yl)butane as Building Block for the Preparation of the Iron(II) Spin-Crossover 2D Coordination Polymer
Robert Bronisz; Inorganic Chemistry 44 (2005) 4463–4465; doi:10.1021/ic050449z

data_4309134
_publ_section_title
;
1,4-Di(1,2,3-triazol-1-yl)butane as Building Block for the Preparation of
the Iron(II) Spin-Crossover 2D Coordination Polymer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4463
_journal_page_last               4465
_journal_paper_doi               10.1021/ic050449z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '2(Cl O4), C24 H36 Fe N18'
_chemical_formula_sum            'C24 H36 Cl2 Fe N18 O8'
_chemical_formula_weight         831.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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            1
_cell_length_a                   11.6138(9)
_cell_length_b                   11.6138(9)
_cell_length_c                   7.7724(10)
_cell_measurement_reflns_used    1105
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      3.31
_cell_volume                     907.89(15)
_computing_cell_refinement       'Oxford Diffraction  (Poland) Sp. z o.o.'
_computing_data_collection       'Oxford Diffraction  (Poland) Sp. z o.o.'
_computing_data_reduction        'Oxford Diffraction  (Poland) Sp. z o.o.'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       '\w 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  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11540
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.439
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.439
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0808
_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^)+(0.0258P)^2^+0.3382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                1220
_reflns_number_total             1451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050449zsi20050325_042647_3.cif
_cod_data_source_block           135_down_(second_crystal_sample)
_cod_database_code               4309134