Crystal chemistry and physical properties of the A<sub>2</sub>M<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub>[B<sub>4</sub>P<sub>6</sub>O<sub>24</sub>(OH)<sub>2</sub>] (A = Cs, Rb; M = Ni, Cu, (Ni, Fe)) borophosphate family.
Shvanskaya, Larisa; Yakubovich, Olga; Melchakova, Lyubov; Ivanova, Anna; Vasiliev, Alexander; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8835–8842; doi:10.1039/c9dt00564a

data_7700021
_publ_section_title
;
 Crystal chemistry and physical properties of the
 A<sub>2</sub>M<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub>[B<sub>4</sub>P<sub>6</sub>O<sub>24</sub>(OH)<sub>2</sub>]
 (A = Cs, Rb; M = Ni, Cu, (Ni, Fe)) borophosphate family.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8835
_journal_page_last               8842
_journal_paper_doi               10.1039/c9dt00564a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'B8 Cu6 H12 O56 P12, 4(Cs)'
_chemical_formula_sum            'B8 Cs4 Cu6 H12 O56 P12'
_chemical_formula_weight         2279.10
_chemical_name_common            'Caesium copper borophosphate'
_chemical_name_systematic
;         
Dicaesium Diaquatricopper 24-oxodihydroxotetraborohexaphosphate(V)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4057(5)
_cell_length_b                   12.9274(5)
_cell_length_c                   19.3912(9)
_cell_measurement_reflns_used    6323
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.8150
_cell_measurement_theta_min      3.7810
_cell_volume                     2357.80(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIMOND (Brandenburg, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1745
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, EosS2 with high theta cut'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29733
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         3.404
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.260
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    3.210
_exptl_crystal_description       needle
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3390
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0313P)^2^+0.2688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2606
_reflns_number_total             3390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00564a1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7700020--7700022.cif.'
_cod_database_code               7700021
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.399
_shelx_estimated_absorpt_t_max   0.788
_shelx_res_checksum              44375
_shelx_hkl_checksum              69281