Crystal Growth of Ag3MOxF6−x(M= V,x= 2;M= Mo,x= 3)
Chamberlain, Julia M.; Albrecht, Thomas A.; Lesage, Julien; Sauvage, Frédéric; Stern, Charlotte L.; Poeppelmeier, Kenneth R.; Crystal Growth & Design 10 (2010) 4868–; doi:10.1021/cg100890e

data_4502038
_publ_section_title
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 Crystal Growth of Ag3MOxF6&#x2212;x(M= V,x= 2;M= Mo,x= 3)
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_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4868
_journal_paper_doi               10.1021/cg100890e
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'Ag3 F3 Mo O3'
_chemical_formula_weight         524.55
_chemical_name_systematic
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 ? 
;
_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_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.446(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.850(6)
_cell_length_b                   5.886(6)
_cell_length_c                   8.295(8)
_cell_measurement_reflns_used    1941
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      3.46
_cell_volume                     285.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2183
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    12.277
_exptl_absorpt_correction_T_max  0.7913
_exptl_absorpt_correction_T_min  0.4803
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    6.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.137
_refine_diff_density_min         -2.119
_refine_diff_density_rms         0.460
_refine_ls_extinction_coef       0.079(4)
_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   1.209
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0536P)^2^+0.0875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                555
_reflns_number_total             585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100890e_si_003.cif
_cod_data_source_block           s53vm_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4502038