Synthesis, structures, and properties of two magnesium silicate fluorides Mg5(SiO4)2F2and Mg3SiO4F2
Zhen, Ni; Wu, Kui; Li, Qiang; Pan, Shilie; Gao, Wenhui; Yang, Zhihua; New J. Chem. 39 (2015) 8866–; doi:10.1039/C5NJ01911G

data_7055095
_publ_section_title
;
 Synthesis, structures, and properties of two magnesium silicate fluorides
 Mg5(SiO4)2F2and Mg3SiO4F2
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              8866
_journal_paper_doi               10.1039/C5NJ01911G
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'F2 Mg3 O4 Si'
_chemical_formula_weight         203.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-27 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.268(7)
_cell_length_b                   8.694(6)
_cell_length_c                   4.650(3)
_cell_measurement_reflns_used    905
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      3.97
_cell_volume                     415.1(5)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2457
_diffrn_reflns_theta_full        29.54
_diffrn_reflns_theta_max         29.54
_diffrn_reflns_theta_min         3.97
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.1224
_exptl_absorpt_correction_T_min  0.0664
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.249
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.302
_refine_ls_extinction_coef       0.00018(6)
_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   1.156
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0643
_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^)+(0.0966P)^2^+4.6260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.1929
_reflns_number_gt                505
_reflns_number_total             584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01911g2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7055094--7055095.cif.
;
_cod_original_sg_symbol_H-M      'Pnma '
_cod_database_code               7055095