Synthesis and Crystal Structure of Zirconium Fluoride, (H2dap)2[Zr2F12]
ALI, A. Ben; SMIRI, L. S.; LEBLANC, M.; MAISONNEUVE, V.; X-ray Structure Analysis Online 25 (2009) 37–; doi:10.2116/xraystruct.25.37

data_1551791
_publ_section_title
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 Synthesis and Crystal Structure of Zirconium Fluoride, (H2dap)2[Zr2F12]
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_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              37
_journal_paper_doi               10.2116/xraystruct.25.37
_journal_volume                  25
_journal_year                    2009
_chemical_formula_moiety         'C6 H24 F12 N4 Zr2'
_chemical_formula_sum            'C6 H24 F12 N4 Zr2'
_chemical_formula_weight         562.71
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.927(3)
_cell_length_b                   7.033(3)
_cell_length_c                   11.577(5)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     878.5(6)
_computing_cell_refinement       'STADI4 v1.07'
_computing_data_collection       'STADI4 v1.07'
_computing_data_reduction        'X-red V1.10'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'ENCIFER V1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'SIEMENS AED2'
_diffrn_measurement_method       '2\q/\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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0066
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2124
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.30200
_exptl_absorpt_correction_T_max  0.7314
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
a grid of  8 x  8 x  8 =   512 sampling points was used
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0467(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0153
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0118P)^2^+0.7918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0419
_reflns_number_gt                1883
_reflns_number_total             1955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            25_37_1.cif
_cod_data_source_block           absm15
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
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_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1551791
_exptl_absorpt_correction_t_ave  0.7190