Li<sub>6</sub>Na<sub>3</sub>Sr<sub>14</sub>Al<sub>11</sub>P<sub>22</sub>O<sub>90</sub>: an oxo-centered Al<sub>3</sub> cluster based phosphate constructed from two types of (3,6)-connected kgd layers.
Yao, Xiao-Ni; Chen, Yi-Gang; Guo, Yao; Jia, Ying-Jie; Jiang, Xing-Xing; Zhang, Xian-Ming; Dalton transactions (Cambridge, England : 2003) 47 (2018) 298–301; doi:10.1039/c7dt03854b

data_7044900
_publ_section_title
;
 Li<sub>6</sub>Na<sub>3</sub>Sr<sub>14</sub>Al<sub>11</sub>P<sub>22</sub>O<sub>90</sub>:
 an oxo-centered Al<sub>3</sub> cluster based phosphate constructed from
 two types of (3,6)-connected kgd layers.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              298
_journal_page_last               301
_journal_paper_doi               10.1039/c7dt03854b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'Al11 Li6 Na3 O90 P22 Sr14'
_chemical_formula_sum            'Al11 Li6 Na3 O90 P22 Sr14'
_chemical_formula_weight         3755.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-27 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.643(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.9643(3)
_cell_length_b                   10.19430(10)
_cell_length_c                   21.8245(4)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.299
_cell_measurement_theta_min      2.534
_cell_volume                     3483.39(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26499
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.988
_exptl_absorpt_coefficient_mu    11.462
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.580
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.251
_refine_ls_extinction_coef       0.0025(2)
_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   1.036
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         3224
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+228.6383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                3184
_reflns_number_total             3224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03854b2.cif
_cod_data_source_block           li6na3sr14al11p22o90
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 

 Adding full bibliography for 7044900.cif.
;
_cod_original_cell_volume        3483.39(10)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7044900