Evidence of New Fluorinated Coordination Compounds in the Composition Space Diagram of FeF3/ZnF2‒Hamtetraz-HFaqSystem
Pimenta, Vanessa; Lhoste, Jérôme; Hémon-Ribaud, Annie; Leblanc, Marc; Grenèche, Jean-Marc; Jouffret, Laurent; Martel, Arnaud; Dujardin, Gilles; Maisonneuve, Vincent; Crystal Growth & Design 15 (2015) 4248–; doi:10.1021/acs.cgd.5b00530

data_4513494
_publ_section_title
;
 Evidence of New Fluorinated Coordination Compounds in the Composition
 Space Diagram of FeF3/ZnF2--Hamtetraz-HFaqSystem
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4248
_journal_paper_doi               10.1021/acs.cgd.5b00530
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety
'2(C2 H4 F5 Fe N10 Zn), C H6 N3, 2(C2 H8 N), 2(N0.50)'
_chemical_formula_sum            'C9 H30 F10 Fe2 N26 Zn2'
_chemical_formula_weight         935.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 105.644(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.371(10)
_cell_length_b                   6.645(2)
_cell_length_c                   17.375(6)
_cell_measurement_reflns_used    1589
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      43.11
_cell_measurement_theta_min      6.291
_cell_volume                     3265.5(19)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1605
_diffrn_reflns_av_sigmaI/netI    0.1221
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25646
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.431
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.1978
_refine_ls_R_factor_gt           0.1369
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3516
_refine_ls_wR_factor_ref         0.3881
_reflns_number_gt                2257
_reflns_number_total             3873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00530_si_003.cif
_cod_data_source_block           Hdma2HguaNH4Zn2Fe2F10Amtetraz4
_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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513493--4513496.cif.
;
_cod_original_cell_volume        3265.3(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4513494