The Layered Methylammonium Molybdate (NH~3~CH~3~)~2~[Mo~7~O~22~] from X-ray Powder Data
Zavalij, Peter Y.; Whittingham, M. Stanley; Acta Crystallographica Section C 53 (1997) 1374–1376; doi:10.1107/S010827019700601X

data_2006558
_publ_section_title
;
 The Layered Methylammonium Molybdate (NH~3~CH~3~)~2~[Mo~7~O~22~] from
 X-ray Powder Data
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1374
_journal_page_last               1376
_journal_paper_doi               10.1107/S010827019700601X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '(N H3 C H3)2 [Mo7 O22]'
_chemical_formula_moiety         '(N H3 C H3)2 [Mo7 O22]'
_chemical_formula_structural     '(H6 C N)2 (Mo7 O22)'
_chemical_formula_sum            'C2 H12 Mo7 N2 O22'
_chemical_formula_weight         1087.7
_chemical_name_systematic        'bis-methylammonium heptamolybdate(VI)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 122.9297(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   23.0801(2)
_cell_length_b                   5.51742(6)
_cell_length_c                   19.5747(2)
_cell_measurement_temperature    293
_cell_volume                     2092.21(4)
_computing_cell_refinement       'CSD (Akselrud et al, 1993)'
_computing_data_collection       'DMS software from Scintag'
_computing_data_reduction        CSD
_computing_molecular_graphics
'POLIEDRI (Pilati, 1990), INSIGHTII (Biosym Technologies, 1995)'
_computing_publication_material  'CSD, GSAS'
_computing_structure_refinement  'CSD, GSAS (Larson & Von Dreele, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Scintag XDS2000'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  'Ge solid state detector'
_diffrn_radiation_source         xray_tube
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_exptl_absorpt_coefficient_mu    35.93
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.415
_exptl_crystal_density_meas      ?
_exptl_crystal_description       powder
_exptl_crystal_F_000             2032
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.47
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1087
_refine_ls_R_factor_obs          .038
_refine_ls_shift/esd_max         .10
_refine_ls_shift/esd_mean        .02
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            br1181.cif
_cod_data_source_block           dma2MO7O22
_cod_depositor_comments
;
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_cell_volume        2092.22(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C2 H12 N2 O22 Mo7'
_cod_database_code               2006558