Assembly of Iron(II)-Triazole Polymers from 1D Chains to 3D Interpenetrated Frameworks: Syntheses, Structures, and Magnetic Properties
Gu, Zhi-Guo; Xu, Yi-Fan; Zhou, Xin-Hui; Zuo, Jing-Lin; You, Xiao-Zeng; Crystal Growth & Design 8 (2008) 1306–; doi:10.1021/cg7010666

data_4503395
_publ_section_title
;
 Assembly of Iron(II)-Triazole Polymers from 1D Chains to 3D
 Interpenetrated Frameworks: Syntheses, Structures, and Magnetic
 Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1306
_journal_paper_doi               10.1021/cg7010666
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C18 H28 Fe N14 O2 Se2'
_chemical_formula_weight         686.31
_chemical_name_systematic
; 
 ? 
;
_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                114.725(3)
_cell_angle_beta                 90.979(3)
_cell_angle_gamma                96.368(4)
_cell_formula_units_Z            1
_cell_length_a                   7.6998(17)
_cell_length_b                   9.434(2)
_cell_length_c                   10.527(2)
_cell_measurement_reflns_used    2658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      2.8
_cell_volume                     688.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3664
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    3.235
_exptl_absorpt_correction_T_max  0.5107
_exptl_absorpt_correction_T_min  0.4436
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS; Bruker(2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0587P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                2124
_reflns_number_total             2621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7010666-file008.cif
_cod_data_source_block           061121am
_cod_original_cell_volume        688.5(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503395