New complex phosphates Cs<sub>3</sub>M<sup>II</sup>Bi(P<sub>2</sub>O<sub>7</sub>)<sub>2</sub> (M<sup>II</sup> - Ca, Sr and Pb): synthesis, characterization, crystal and electronic structure.
Zatovsky, Igor V.; Strutynska, Nataliia Yu; Hizhnyi, Yuriy A.; Baumer, Vyacheslav N.; Ogorodnyk, Ivan V.; Slobodyanik, Nikolay S.; Odynets, Ievgen V.; Klyui, N. I.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 2274–2284; doi:10.1039/c7dt04505k

data_7045220
_publ_section_title
;
 New complex phosphates
 Cs<sub>3</sub>M<sup>II</sup>Bi(P<sub>2</sub>O<sub>7</sub>)<sub>2</sub>
 (M<sup>II</sup> - Ca, Sr and Pb): synthesis, characterization, crystal
 and electronic structure.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2274
_journal_page_last               2284
_journal_paper_doi               10.1039/c7dt04505k
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'Bi O14 P4, 3(Cs), Ca'
_chemical_formula_sum            'Bi Ca Cs3 O14 P4'
_chemical_formula_weight         995.67
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   undef
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-02-13T13:27:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-11-02 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.28730(10)
_cell_length_b                   9.42920(10)
_cell_length_c                   17.61620(10)
_cell_measurement_reflns_used    17891
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.00
_cell_measurement_theta_min      3.08
_cell_volume                     1542.68(2)
_computing_cell_refinement
'CrysAlis CCD (Oxford Diffraction Ltd., 2005)'
_computing_data_collection
'CrysAlis CCD (Oxford Diffraction Ltd., 2005)'
_computing_data_reduction
'CrysAlis RED (Oxford Diffraction Ltd., 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  XCalibur-3
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17891
_diffrn_reflns_theta_full        32
_diffrn_reflns_theta_max         32
_diffrn_reflns_theta_min         3.08
_diffrn_source                   'fine focus sealed tube'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.22
_exptl_absorpt_correction_T_max  0.4234
_exptl_absorpt_correction_T_min  0.2357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.425
_refine_diff_density_min         -1.857
_refine_diff_density_rms         0.235
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(4)
_refine_ls_extinction_coef       0.00082(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         5341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+5.6496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                5099
_reflns_number_total             5341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt04505k2.cif
_cod_data_source_block           89
_cod_depositor_comments
'Adding full bibliography for 7045219--7045221.cif.'
_cod_database_code               7045220