Na<i>M</i>^II^Zr~2~F~11~ (<i>M</i>^II^ = Mn, Fe, Co, Ni, Zn) Fluorides
Kettani, M. H.; Avignant, D.; Metin, J.; Acta Crystallographica Section C 51 (1995) 2207–2210; doi:10.1107/S0108270195006081

data_2004079
_publ_section_title
;
 Na<i>M</i>^II^Zr~2~F~11~ (<i>M</i>^II^ = Mn, Fe, Co, Ni, Zn) Fluorides
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2207
_journal_page_last               2210
_journal_paper_doi               10.1107/S0108270195006081
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'F11 Na Zn Zr2'
_chemical_formula_weight         479.78
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 116.180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.025(3)
_cell_length_b                   6.6950(10)
_cell_length_c                   7.7210(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      6
_cell_volume                     418.66(17)
_computing_cell_refinement
;
CAD-4 Software
;
_computing_data_collection
;
CAD-4 Software (Enraf-Nonius, 1989)
;
_computing_data_reduction
;
MolEN (Fair, 1990)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1965)
;
_computing_structure_refinement
;
MolEN
;
_computing_structure_solution
;
MolEN
;
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1369
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.52
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9459
_exptl_absorpt_correction_type   'empirical (refined from \y scan)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.81
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.200
_refine_diff_density_min         -2.073
_refine_ls_extinction_coef       'g = 2.0(2)x10^-6^'
_refine_ls_extinction_method
'|F~c~| = |F~o~|(1 + gI~c~) (Stout & Jensen, 1968)'
_refine_ls_goodness_of_fit_obs   1.230
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1192
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          1192
_reflns_number_total             1369
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1265.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        418.70(10)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Na Zn Zr2 F11'
_cod_database_code               2004079