RbZnFe(PO~4~)~2~: synthesis and crystal structure
Badri, Abdessalem; Ben Amara, Mongi; Acta Crystallographica Section E 72 (2016) 1074–1076; doi:10.1107/S205698901601046X

data_2241753
_publ_section_title
;
 RbZnFe(PO~4~)~2~: synthesis and crystal structure
;
_journal_coeditor_code           BR2261
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1074
_journal_page_last               1076
_journal_paper_doi               10.1107/S205698901601046X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Rb1 Zn1 Fe1 (P O4)2'
_chemical_formula_moiety         'Fe1 O8 P2 Rb1 Zn1'
_chemical_formula_sum            'Fe O8 P2 Rb Zn'
_chemical_formula_weight         396.63
_chemical_name_systematic
;
Rubidium zinc Iron(III) phosphate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.76(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.601(4)
_cell_length_b                   13.304(5)
_cell_length_c                   8.978(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.08
_cell_measurement_theta_min      8.05
_cell_volume                     1596.0(18)
_computing_cell_refinement
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled \w/2\t scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1409
_diffrn_reflns_theta_full        24.988
_diffrn_reflns_theta_max         24.988
_diffrn_reflns_theta_min         2.160
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    11.293
_exptl_absorpt_correction_T_max  0.0698
_exptl_absorpt_correction_T_min  0.0542
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(Walker & Stuart 1983)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.755
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0565P)^2^+31.2735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                1227
_reflns_number_total             1409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            br2261sup1.cif
_cod_data_source_block           I
_cod_database_code               2241753
_shelx_hkl_checksum              94538
_shelx_res_checksum              65845
_cod_database_fobs_code 2241753