An open framework crystal structure and physical properties of RbCuAl(PO4)2.
Yakubovich, Olga V.; Kiriukhina, Galina V.; Dimitrova, Olga V.; Zvereva, Elena A.; Shvanskaya, Larisa V.; Volkova, Olga S.; Vasiliev, Alexander N.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2598–2604; doi:10.1039/c5dt04543f

data_7037646
_publ_section_title
;
 An open framework crystal structure and physical properties of
 RbCuAl(PO4)2.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2598
_journal_page_last               2604
_journal_paper_doi               10.1039/c5dt04543f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'Al Cu O8 P2 Rb'
_chemical_formula_sum            'Al Cu O8 P2 Rb'
_chemical_formula_weight         365.93
_chemical_name_common            'Rubidium copper aluminophosphate'
_chemical_name_systematic
;
Rubidium copper aluminium phosphate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-06-30 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 100.410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0723(8)
_cell_length_b                   14.070(2)
_cell_length_c                   9.3520(10)
_cell_measurement_reflns_used    4449
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.4954
_cell_measurement_theta_min      2.6402
_cell_volume                     656.44(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'DIMOND (Brandenburg, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0630
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10519
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.646
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.327
_exptl_absorpt_correction_T_max  0.477
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       formless
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1394
_reflns_number_total             1512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04543f1.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7037646.cif.'
_cod_database_code               7037646
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.334
_shelx_estimated_absorpt_t_max   0.439
_shelx_res_checksum              38075
_shelx_hkl_checksum              62464