New iron tetrazolate frameworks: synthesis, temperature effect, thermal behaviour, Mössbauer and magnetic studies.
Pimenta, Vanessa; Le, Quang Hoang Hanh; Clark, Lucy; Lhoste, Jérôme; Hémon-Ribaud, Annie; Leblanc, Marc; Grenèche, Jean-Marc; Dujardin, Gilles; Lightfoot, Philip; Maisonneuve, Vincent; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7951–7959; doi:10.1039/c5dt00281h

data_7034477
_publ_section_title
;
 New iron tetrazolate frameworks: synthesis, temperature effect, thermal
 behaviour, M\"ossbauer and magnetic studies.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7951
_journal_page_last               7959
_journal_paper_doi               10.1039/c5dt00281h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C5 H11 F7 Fe5 N20 O3 1.5-,1.5(C2 H8 N 1+)'
_chemical_formula_sum            'C8 H23 F7 Fe5 N21.5 O3'
_chemical_formula_weight         880.73
_chemical_name_systematic        '[hdma]1.5(Fe5F7OwCOO)(Amtetraz)4)'
_space_group_IT_number           10
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-16 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.723(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   6.6118(6)
_cell_length_b                   12.4325(11)
_cell_length_c                   8.8075(7)
_cell_measurement_reflns_used    423
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.7
_cell_measurement_theta_min      2.4
_cell_volume                     689.63(10)
_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_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16829
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    2.672
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             438
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0497P)^2^+1.0081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                1355
_reflns_number_total             1795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00281h2.cif
_cod_data_source_block           '[hdma]1.5(Fe5F7OwCOO)(Amtetraz)4)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034477--7034478.cif.
;
_cod_original_sg_symbol_H-M      'P 2/m'
_cod_original_formula_sum        'C8 H23 F7 Fe5 N21.50 O3'
_cod_database_code               7034477