#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (lun 21 de mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000455.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_4000455
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049235q
_journal_year                    2004
_chemical_formula_moiety         'Br3 Mo'
_chemical_formula_sum            'Br3 Mo'
_chemical_formula_weight         335.67
_chemical_name_systematic
;
Molibdenum(iii) bromide
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2bc'
_symmetry_space_group_name_H-M   'P n m m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6046(9)
_cell_length_b                   11.4419(17)
_cell_length_c                   6.0772(7)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.141
_cell_measurement_theta_min      3.500
_cell_volume                     459.25(11)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2θ/ω 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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            867
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    28.743
_exptl_absorpt_correction_T_max  0.1826
_exptl_absorpt_correction_T_min  0.0436
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.855
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             588
_exptl_crystal_size_max          1.55
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0218P)²+5.9061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                345
_reflns_number_total             581
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pnmm
_cod_database_code               4000455
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, -z+1/2'
'-x, -y, z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'-x, y-1/2, z-1/2'
'x, y, -z-1/2'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.2539(3) 0.2500 0.0135(3) 0.0219(4) Uani 1 2 d S . .
Br1 Br 0.4082(3) 0.40454(15) -0.2500 0.0270(5) Uani 1 2 d S . .
Br2 Br 0.0931(3) 0.41040(16) 0.2500 0.0275(5) Uani 1 2 d S . .
Br3 Br 0.5727(4) 0.2500 0.2500 0.0280(7) Uani 1 4 d S . .
Br4 Br -0.0573(4) 0.2500 -0.2500 0.0256(7) Uani 1 4 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo 0.0179(5) 0.0178(5) 0.0299(10) 0.000 -0.0022(6) 0.000
Br1 0.0323(9) 0.0247(10) 0.0239(14) 0.000 0.000 -0.0061(8)
Br2 0.0347(9) 0.0248(10) 0.0231(14) 0.000 0.000 0.0074(8)
Br3 0.0206(11) 0.0386(15) 0.0249(19) 0.000 0.000 0.000
Br4 0.0193(11) 0.0353(15) 0.0224(18) 0.000 0.000 0.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0350
0.00 -1.00 0.00 0.0350
1.00 -1.00 0.00 0.0550
-1.00 1.00 0.00 0.0550
0.00 2.00 -1.00 0.1900
0.00 0.00 1.00 1.2000
1.00 1.00 0.00 0.0720
-1.00 -1.00 0.00 0.0720
