Crystal structure of Na~4~Co~7{-~<i>x</i>}Al~0.67<i>x~</i>(As~1{-~<i>y</i>}P~<i>y~</i>O~4~)~6~ (<i>x</i>~= 1.60; <i>y</i> = 0.116)
Issaoui, Chokri; Chebbi, Hammouda; Guesmi, Abderrahmen; Acta Crystallographica Section E 72 (2016) 495–497; doi:10.1107/S205698901600400X

data_2241609
_publ_section_title
;
 Crystal structure of
 Na~4~Co~7{-~<i>x</i>}Al~0.67<i>x~</i>(As~1{-~<i>y</i>}P~<i>y~</i>O~4~)~6~
 (<i>x</i>~= 1.60; <i>y</i> = 0.116)
;
_journal_coeditor_code           BR2258
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              495
_journal_page_last               497
_journal_paper_doi               10.1107/S205698901600400X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Na4 Co5.40 Al1.07 (As0.883 P0.116 O4)6'
_chemical_formula_sum            'Al1.08 As5.3 Co5.4 Na4 O24 P0.7'
_chemical_formula_weight         1242.08
_chemical_name_systematic
;
Tetrasodium hepta(cobalt/aluminium)
hexa(arsenate/phosphate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.608(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5797(2)
_cell_length_b                   14.5528(3)
_cell_length_c                   6.6441(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.80
_cell_measurement_theta_min      11.95
_cell_volume                     985.23(7)
_computing_cell_refinement
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_collection
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2409
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.972
_diffrn_reflns_theta_min         2.440
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    13.601
_exptl_absorpt_correction_T_max  0.1397
_exptl_absorpt_correction_T_min  0.0546
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    4.187
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1162
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.853
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1124
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+10.5538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                894
_reflns_number_total             1124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            br2258sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Al1.08 As5.30 Co5.40 Na4 O24 P0.70'
_cod_database_code               2241609
_shelx_estimated_absorpt_t_min   0.106
_shelx_estimated_absorpt_t_max   0.172
_shelx_hkl_checksum              91077
_shelx_res_checksum              10232
_cod_database_fobs_code 2241609