Total neutron diffraction: a route to the correct local structure of disordered LaMo~2~O~5~ and its application to the model compound Zn~2~Mo~3~O~8~
Hibble, Simon J.; Cooper, Steven P.; Patat, Saban; Hannon, Alex. C.; Acta Crystallographica Section B 55 (1999) 683–697; doi:10.1107/S0108768199004103

data_2105556
_publ_section_title
;
 Total neutron diffraction: a route to the correct local structure of
 disordered LaMo~2~O~5~ and its application to the model compound
 Zn~2~Mo~3~O~8~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              683
_journal_page_last               697
_journal_paper_doi               10.1107/S0108768199004103
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Zn2 Mo3 O8'
_chemical_formula_sum            'Mo3 O8 Zn2'
_chemical_formula_weight         546.6
_chemical_name_systematic        'zinc molybdate'
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   5.773220(10)
_cell_length_b                   5.773220(10)
_cell_length_c                   9.91231(4)
_cell_measurement_reflns_used    309
_cell_measurement_temperature    18
_cell_volume                     286.1157(14)
_computing_cell_refinement
;
TF12LS (David et al. (1992)
;
_computing_structure_refinement
;
TF12LS (David et al., 1992)
;
_diffrn_ambient_temperature      18
_diffrn_measurement_device       'Lad tof neutron'
_diffrn_measurement_method       'time of flight neutron diffraction'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     time-of-flight
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            309
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black/Green
_exptl_crystal_description       powder
_refine_ls_extinction_method     none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         309
_refine_ls_R_factor_all          .058
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        .0004
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Y~i~]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .047
_cod_data_source_file            br0083.cif
_cod_data_source_block           zn2mo3o8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[Y~i~]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/[Y~i~]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        286.1160(10)
_cod_original_formula_sum        'Zn2 Mo3 O8'
_cod_database_code               2105556