Ca~5~Zr~3~F~22~
Oudahmane, Abdelghani; El-Ghozzi, Malika; Avignant, Daniel; Acta Crystallographica Section E 68 (2012) i23–; doi:10.1107/S1600536812008495

data_2234445
_publ_section_title
;
 Ca~5~Zr~3~F~22~
;
_journal_coeditor_code           WM2595
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i23
_journal_paper_doi               10.1107/S1600536812008495
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Ca5 Zr3 F22 '
_chemical_formula_sum            'Ca5 F22 Zr3'
_chemical_formula_weight         892.06
_chemical_name_systematic
;
pentacalcium trizirconium docosafluoride
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                   9.9844(3)
_cell_length_b                   7.4059(2)
_cell_length_c                   9.9046(3)
_cell_measurement_reflns_used    1507
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      35.78
_cell_measurement_theta_min      4.00
_cell_volume                     732.38(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
<i>CaRine</i> (Boudias & Monceau, 1998) and ORTEP-3 for Windows
(Farrugia, 1997)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f-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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7993
_diffrn_reflns_theta_full        35.98
_diffrn_reflns_theta_max         35.98
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    4.094
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.767
_refine_ls_abs_structure_details 'Flack (1983), 1462 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0112P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                2909
_reflns_number_total             3466
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2595.cif
_cod_data_source_block           I
_cod_database_code               2234445
_cod_database_fobs_code          2234445