#------------------------------------------------------------------------------
#$Date: 2012-04-11 09:41:19 +0300 (Wed, 11 Apr 2012) $
#$Revision: 52408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/56/4105648.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_4105648
loop_
_publ_author_name
'Maxim Avdeev'
'Gordon J. Thorogood'
'Melody L. Carter'
'Brendan J. Kennedy'
'Jimmy Ting'
'David J. Singh'
'Kia S. Wallwork'
_publ_section_title
;
 Antiferromagnetism in a Technetium Oxide. Structure of CaTcO3
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1654
_journal_page_last               1657
_journal_volume                  133
_journal_year                    2011
_chemical_formula_structural     CaTcO3
_chemical_formula_sum            'Ca O3 Tc'
_chemical_formula_weight         186.98
_chemical_name_common            'Calcium Technitium Oxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   5.5373(1)
_cell_length_b                   7.7118(2)
_cell_length_c                   5.4004(1)
_cell_measurement_temperature    4
_cell_volume                     230.611(8)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      4
_diffrn_detector                 128x3He
_diffrn_detector_type            step
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.885
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              Echidna
_pd_char_colour                  black
_pd_instr_location
;
OPAL
;
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        163.95000
_pd_meas_2theta_range_min        3.05000
_pd_meas_number_of_points        3219
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        163.8396
_pd_proc_2theta_range_min        2.6396
_pd_proc_ls_prof_R_factor        5.9668
_pd_proc_ls_prof_wR_expected     1.6038
_pd_proc_ls_prof_wR_factor       7.7897
_pd_proc_wavelength              1.885
_pd_spec_mounting
;
Vanadium can
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   4.8
_refine_ls_number_parameters     22
_refine_ls_number_reflns         151
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            12.48
_[local]_cod_data_source_file    ja109431t_si_003.cif
_[local]_cod_data_source_block   CaTcO3
_cod_original_cell_volume        230.61(1)
_cod_database_code               4105648
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x+1/2,-y,z+1/2
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x,-y+1/2,z
x+1/2,y,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Ca -0.0470(7) 0.25000 0.4895(9) 0.10000 1.00000 Biso CA
Tc 0.00000 0.00000 0.00000 0.10000 1.00000 Biso TC
O1 0.5230(6) 0.25000 0.5863(6) 0.10000 1.00000 Biso O
O2 0.203982(1) 0.0446(3) 0.2953(4) 0.10000 1.00000 Biso O
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
Ca 0.47000 V.F._Sears_Neutron_News_3_26_(1992)
Tc 0.60000 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 Tc O1 180.00(0) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Tc O2 1.984(2) no