Synthesis, crystal structure and optical properties of a new fluorocarbonate with an interesting sandwich-like structure.
Tang, Changcheng; Jiang, Xingxing; Guo, Shu; Xia, Mingjun; Liu, Lijuan; Wang, Xiaoyang; Lin, Zheshuai; Chen, Chuangtian; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6464–6469; doi:10.1039/c8dt00760h

data_7046063
_publ_section_title
;
 Synthesis, crystal structure and optical properties of a new
 fluorocarbonate with an interesting sandwich-like structure.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6464
_journal_page_last               6469
_journal_paper_doi               10.1039/c8dt00760h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '0.666667(C4.5 F1.5 Na4.5 O13.5 Zn3)'
_chemical_formula_sum            'C3 F Na3 O9 Zn2'
_chemical_formula_weight         398.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-17 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.426(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.6090(15)
_cell_length_b                   8.5274(7)
_cell_length_c                   20.1877(13)
_cell_measurement_reflns_used    1737
_cell_measurement_temperature    103.5
_cell_measurement_theta_max      29.5298
_cell_measurement_theta_min      3.0948
_cell_volume                     2456.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5589
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    6.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.873
_refine_diff_density_min         -2.200
_refine_diff_density_rms         0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0555P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                1982
_reflns_number_total             2421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00760h2.cif
_cod_data_source_block           exp_3141
_cod_depositor_comments          'Adding full bibliography for 7046063.cif.'
_cod_database_code               7046063