Li0.8Mg2.1B2O5F: the first borate fluoride with magnesium-oxygen-fluorine octahedral chains.
Wang, Zheng; Zhang, Min; Pan, Shilie; Wang, Ying; Zhang, Hui; Chen, Zhaohui; Dalton transactions (Cambridge, England : 2003) 43 (2014) 2828–2834; doi:10.1039/c3dt52592a

data_7028427
_publ_section_title
;
 Li0.8Mg2.1B2O5F: the first borate fluoride with magnesium-oxygen-fluorine
 octahedral chains.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2828
_journal_page_last               2834
_journal_paper_doi               10.1039/c3dt52592a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'B2 F Li0.8 Mg2.1 O5'
_chemical_formula_weight         177.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.744(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.0881(4)
_cell_length_b                   13.602(2)
_cell_length_c                   9.6563(15)
_cell_measurement_reflns_used    1115
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.59
_cell_volume                     405.42(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3484
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9269
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needlelike
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0645P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                712
_reflns_number_total             908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52592a.txt
_cod_data_source_block           wz2013070201_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        405.43(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7028427