Two Phosphates: Noncentrosymmetric Cs6Mg6(PO3)18 and Centrosymmetric Cs2MgZn2(P2O7)2.
Chen, Yi-Gang; Xing, Mei-Ling; Liu, Peng-Fei; Guo, Yao; Yang, Nan; Zhang, Xian-Ming; Inorganic chemistry 56 (2017) 845–851; doi:10.1021/acs.inorgchem.6b02303

data_4345090
_publ_section_title
;
 Two Phosphates: Noncentrosymmetric Cs6Mg6(PO3)18 and Centrosymmetric
 Cs2MgZn2(P2O7)2.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              845
_journal_page_last               851
_journal_paper_doi               10.1021/acs.inorgchem.6b02303
_journal_volume                  56
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_sum            'Cs6 Mg6 O54 P18'
_chemical_formula_weight         2364.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.414(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7437(4)
_cell_length_b                   34.1273(17)
_cell_length_c                   10.1063(5)
_cell_measurement_reflns_used    7031
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.8736
_cell_measurement_theta_min      3.8870
_cell_volume                     2670.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            38319
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    4.793
_exptl_absorpt_correction_T_max  0.6723
_exptl_absorpt_correction_T_min  0.6207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.094
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.027(9)
_refine_ls_extinction_coef       0.00170(5)
_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   1.047
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         13366
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+12.5061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                9154
_reflns_number_total             9371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02303_si_002.cif
_cod_data_source_block           Cs6Mg6P18O54
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4345090