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_4502037
_publ_section_title
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 Crystal Growth of Ag3MOxF6&#x2212;x(M= V,x= 2;M= Mo,x= 3)
;
_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 F4 O2 V'
_chemical_formula_weight         482.55
_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_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                 90.6610(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7568(2)
_cell_length_b                   5.7811(2)
_cell_length_c                   8.0883(3)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      47.68
_cell_measurement_theta_min      5.00
_cell_volume                     269.166(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.964
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3617
_diffrn_reflns_theta_full        40.00
_diffrn_reflns_theta_max         47.84
_diffrn_reflns_theta_min         4.32
_exptl_absorpt_coefficient_mu    12.447
_exptl_absorpt_correction_T_max  0.3414
_exptl_absorpt_correction_T_min  0.1340
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Xprep and Twinabs'
_exptl_crystal_colour            'translucent dark red'
_exptl_crystal_density_diffrn    5.954
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.023
_refine_diff_density_min         -2.250
_refine_diff_density_rms         0.349
_refine_ls_extinction_coef       0.0204(19)
_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   1.069
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         3617
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0566P)^2^+0.6818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                3298
_reflns_number_total             3617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100890e_si_002.cif
_cod_data_source_block           numerical5
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4502037