New series of hybrid fluoroferrates synthesized with triazoles: various dimensionalities and Mössbauer studies.
Smida, Mouna; Lhoste, Jérôme; Pimenta, Vanessa; Hémon-Ribaud, Annie; Jouffret, Laurent; Leblanc, Marc; Dammak, Mohamed; Grenèche, Jean-Marc; Maisonneuve, Vincent; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15748–15755; doi:10.1039/c3dt51812d

data_7023702
_publ_section_title
;
 New series of hybrid fluoroferrates synthesized with triazoles: various
 dimensionalities and M\"ossbauer studies.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15748
_journal_page_last               15755
_journal_paper_doi               10.1039/c3dt51812d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '4(F3 Fe H4 O2), 2(C2 H8 N), 2(O0.50)'
_chemical_formula_sum            'C4 H32 F12 Fe4 N2 O9'
_chemical_formula_weight         703.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4281(5)
_cell_length_b                   7.4326(4)
_cell_length_c                   15.3291(8)
_cell_measurement_reflns_used    1386
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      69.36
_cell_measurement_theta_min      2.419
_cell_volume                     1188.13(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w 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  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27586
_diffrn_reflns_theta_full        33.36
_diffrn_reflns_theta_max         33.36
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.521
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.104
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.290
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0403P)^2^+5.0826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                991
_reflns_number_total             1239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51812d.txt
_cod_data_source_block           hdmafe2f6ow6ow
_cod_original_sg_symbol_Hall     '-C 2c 2 '
_cod_original_sg_symbol_H-M      'C m c m '
_cod_database_code               7023702