#------------------------------------------------------------------------------
#$Date: 2022-09-15 12:05:42 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277869 $
#$URL: file:///home/coder/svn-repositories/cod/cif/6/00/07/6000734.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_6000734
loop_
_publ_author_name
'Guillou, N.'
'Ferey, G.'
_publ_section_title
;
 Hydrothermal synthesis and structural characterization of two layered
 diamine pentamolybdates: (C2H10N2) [Mo5O16] and (C4H12N2) [Mo5O16]
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              240
_journal_page_last               246
_journal_paper_doi               10.1006/jssc.1999.8244
_journal_volume                  147
_journal_year                    1999
_chemical_formula_sum            'C4 H12 Mo5 N2 O16'
_chemical_formula_weight         823.86
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 115.960(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   23.3997(3)
_cell_length_b                   5.6222(1)
_cell_length_c                   14.4131(2)
_cell_volume                     1704.83(4)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6246
_diffrn_reflns_theta_max         1.94
_diffrn_reflns_theta_min         30.87
_exptl_crystal_density_diffrn    3.21
_exptl_crystal_density_meas      3.242(5)
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_ls_extinction_coef       0.00088(5)
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_all         0.0514
_refine_ls_wR_factor_gt          0.0495
_cod_database_code               6000734
loop_
_space_group_symop_operation_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z-1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_refinement_flags_posn
Mo(1) 0.0000 0.6396(1) 0.2500 0.009(1) .
Mo(2) 0.0538(1) 1.1691(1) 0.4795(1) 0.009(1) .
Mo(3) 0.0929(1) 0.2825(1) 0.1907(1) 0.010(1) .
O(1) 0.0240(1) 0.8277(3) 0.3546(1) 0.014(1) .
O(2) 0.0100(1) 1.3280(3) 0.3553(1) 0.012(1) .
O(3) 0.0846(1) 0.5429(3) 0.2720(1) 0.012(1) .
O(4) 0.0666(1) 1.3927(3) 0.5674(1) 0.016(1) .
O(5) 0.0480(1) 0.1094(3) 0.0598(1) 0.012(1) .
O(6) 0.1284(1) 1.1156(3) 0.4884(2) 0.017(1) .
O(7) 0.1669(1) 0.3361(4) 0.1984(2) 0.023(1) .
O(8) 0.1069(1) 0.0535(3) 0.2740(2) 0.021(1) .
N 0.1850(1) 0.7481(4) 0.4249(2) 0.019(1) .
C(1) 0.2068(1) 1.5917(5) 0.5166(2) 0.024(1) .
C(2) 0.2369(1) -0.2007(6) 0.3936(2) 0.026(1) .
H(0A) 0.1708(1) 0.8859(4) 0.4389(2) 0.023 D
H(0B) 0.1523(1) 0.6779(4) 0.3721(2) 0.023 D
H(1A) 0.2188(1) 1.4379(5) 0.5001(2) 0.029 D
H(1B) 0.1724(1) 1.5673(5) 0.5359(2) 0.029 D
H(2A) 0.2215(1) -0.0918(6) 0.3355(2) 0.031 D
H(2B) 0.2498(1) -0.3469(6) 0.3724(2) 0.031 D
