Rb~2~CaCu~6~(PO~4~)~4~O~2~, a novel oxophosphate with a shchurovskyite-type topology: synthesis, structure, magnetic properties and crystal chemistry of rubidium copper phosphates
Aksenov, Sergey M.; Borovikova, Elena Yu.; Mironov, Vladimir S.; Yamnova, Natalia A.; Volkov, Anatoly S.; Ksenofontov, Dmitry A.; Gurbanova, Olga A.; Dimitrova, Olga V.; Deyneko, Dina V.; Zvereva, Elena A.; Maximova, Olga V.; Krivovichev, Sergey V.; Burns, Peter C.; Vasiliev, Alexander N.; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619008527

data_2108489
_publ_section_title
;
 Rb~2~CaCu~6~(PO~4~)~4~O~2~, a novel oxophosphate with a
 shchurovskyite-type topology: synthesis, structure, magnetic properties
 and crystal chemistry of rubidium copper phosphates
;
_journal_coeditor_code           RA5054
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619008527
_journal_volume                  75
_journal_year                    2019
_chemical_formula_sum            'Ca Cu6 O18 P4 Rb2'
_chemical_formula_weight         1004.2
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.919(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.8913(4)
_cell_length_b                   5.64060(10)
_cell_length_c                   8.3591(3)
_cell_measurement_reflns_used    21970
_cell_measurement_temperature    293
_cell_measurement_theta_max      56.12
_cell_measurement_theta_min      4.48
_cell_volume                     794.57(4)
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.0628
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.91
_diffrn_measurement_device_type  'Xcalibur, Sapphire3 with high theta cut-off'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21970
_diffrn_reflns_theta_full        39.85
_diffrn_reflns_theta_max         56.12
_diffrn_reflns_theta_min         4.48
_exptl_absorpt_coefficient_mu    14.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48748
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.1958
_exptl_crystal_description       'irregular grain'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.26
_refine_ls_abs_structure_details '  0 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       370(50)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.00
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_number_constraints    1
_refine_ls_number_parameters     153
_refine_ls_number_reflns         5108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.0410
_refine_ls_shift/su_mean         0.0069
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000324F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                3914
_reflns_number_total             5108
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ra5054sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'Ca1 Cu6 O18 P4 Rb2'
_cod_database_code               2108489
_cod_database_fobs_code 2108489