#------------------------------------------------------------------------------
#$Date: 2016-09-15 16:27:05 +0200 (jue 15 de sep de 2016) $
#$Revision: 186580 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/33/1543367.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_1543367
loop_
_publ_author_name
'Kishida, Yoshihiro'
'Aoki, Masakazu'
_publ_section_title
;
 Calcium octaammine dichloride
;
_journal_coeditor_code           WM4011
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160835
_journal_paper_doi               10.1107/S241431461600835X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Ca (N H3)8] Cl2'
_chemical_formula_structural     'Ca (N H3)8 Cl2'
_chemical_formula_sum            'Ca Cl2 H24 N8'
_chemical_formula_weight         247.228
_chemical_name_systematic
;
Octaamminecalcium dichloride
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0924(2)
_cell_length_b                   7.3293(1)
_cell_length_c                   15.1975(2)
_cell_measurement_reflns_used    1078
_cell_measurement_temperature    301
_cell_measurement_theta_max      36.0
_cell_measurement_theta_min      2.0
_cell_volume                     1346.94(3)
_computing_cell_refinement
;
RIETAN-FP (Izumi & Momma, 2007)
;
_computing_data_collection
'BL5S2, Aichi Synchrotron Radiation Center (Aichi SR) local software'
_computing_data_reduction
;
RIETAN-FP (Izumi & Momma, 2007)
;
_computing_molecular_graphics
;
VESTA (Momma & Izumi, 2011)
;
_computing_publication_material
;
RIETAN-FP (Izumi & Momma, 2007) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
RIETAN-FP (Izumi & Momma, 2007)
;
_computing_structure_solution
;
EXPO2014 (Altomare et al.,  2013)
;
_diffrn_ambient_temperature      301
_diffrn_detector                 'Photographic film'
_diffrn_measurement_device_type  'BL5S2 Debye-Scherrer Camera'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.999580
_diffrn_source                   synchrotron
_exptl_crystal_density_diffrn    1.0999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440.00
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_instr_location
'BL5S2 beam line in Aichi Synchrotron Radiation Center, Japan.'
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        75.6800
_pd_meas_2theta_range_min        1.5000
_pd_meas_number_of_points        7419
_pd_meas_scan_method             fixed
_pd_prep_pressure                518
_pd_prep_temperature             301
_pd_proc_2theta_range_inc        0.0100
_pd_proc_2theta_range_max        71.9900
_pd_proc_2theta_range_min        4.0100
_pd_proc_info_data_reduction
;
The background subtraction was perfomed using the RIETAN-FP program.
(Izumi & Momma, 2007)
;
_pd_proc_info_excluded_regions
;
2\q ranges of 16.5 to 17.8 and 47.78 to 48.18 degrees were excluded because the
 diffraction of the carbon fiber appeared.
;
_pd_proc_ls_background_function
;
RIETAN-FP composite background function number 3.
;
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.02079
_pd_proc_ls_prof_wR_expected     0.02394
_pd_proc_ls_prof_wR_factor       0.02839
_pd_proc_wavelength              0.9995754
_pd_spec_mounting                'Quartz capillary.'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              0.5
_pd_spec_size_equat              0.5
_refine_diff_density_max         0.0
_refine_diff_density_min         0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.1860
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.02950
_refine_ls_R_Fsqd_factor         0.02947
_refine_ls_R_I_factor            0.03926
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/yi
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            wm4011sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1543367.cif.'
_cod_database_code               1543367
_cod_database_fobs_code          1543367
_publcif_datablock.id            {e10a3408-7987-4f4a-a369-80f740a8e230}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z
8 -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_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.2599(2) 0.25 0.3651(2) 1 4 c Uani 0.053(2) Ca 0
Cl1 0.1428(3) 0.25 0.0556(2) 1 4 c Uani 0.067(2) Cl 0
Cl2 0.0589(2) 0.25 0.6675(2) 1 4 c Uani 0.067(2) Cl 0
N1 0.3970(5) 0.25 0.1944(5) 1 4 c Uiso 0.029(2) N 3
N2 0.3347(6) 0.25 0.5326(5) 1 4 c Uiso 0.029(2) N 3
N3 0.1395(3) 0.0237(6) 0.4574(3) 1 8 d Uiso 0.021(1) N 3
N4 0.4130(4) 0.0009(6) 0.3684(3) 1 8 d Uiso 0.021(1) N 3
N5 0.1813(3) 0.0106(6) 0.2507(3) 1 8 d Uiso 0.021(1) N 3
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 0.068(3) 0.050(2) 0.042(2) 0 -0.000(2) 0
Cl1 0.079(2) 0.086(2) 0.036(2) 0 0.009(2) 0
Cl2 0.079(2) 0.086(2) 0.036(2) 0 0.009(2) 0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.3300 0.5870 'S.Sasaki, KEK-Report 88-14 (1989).'
Cl Cl 0.2400 0.3110 'S.Sasaki, KEK-Report 88-14 (1989).'
N N 0.0140 0.0070 'S.Sasaki, KEK-Report 88-14 (1989).'
H H 0.0000 0.0000 'S.Sasaki, KEK-Report 88-14 (1989).'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 Ca1 N4 89.2(2) 1_555 7_555
N4 Ca1 N3 86.6(1) 1_555 1_555
N4 Ca1 N3 146.2(2) 1_555 7_555
N4 Ca1 N5 78.6(1) 1_555 1_555
N4 Ca1 N5 137.2(2) 1_555 7_555
N4 Ca1 N2 75.1(2) 1_555 1_555
N4 Ca1 N1 68.5(1) 1_555 1_555
N4 Ca1 N3 146.2(2) 7_555 1_555
N4 Ca1 N3 86.6(1) 7_555 7_555
N4 Ca1 N5 137.2(2) 7_555 1_555
N4 Ca1 N5 78.6(1) 7_555 7_555
N4 Ca1 N2 75.1(2) 7_555 1_555
N4 Ca1 N1 68.5(1) 7_555 1_555
N3 Ca1 N3 78.7(2) 1_555 7_555
N3 Ca1 N5 74.4(1) 1_555 1_555
N3 Ca1 N5 125.0(2) 1_555 7_555
N3 Ca1 N2 71.4(2) 1_555 1_555
N3 Ca1 N1 138.8(1) 1_555 1_555
N3 Ca1 N5 125.0(2) 7_555 1_555
N3 Ca1 N5 74.4(1) 7_555 7_555
N3 Ca1 N2 71.4(2) 7_555 1_555
N3 Ca1 N1 138.8(1) 7_555 1_555
N5 Ca1 N5 83.1(2) 1_555 7_555
N5 Ca1 N2 137.7(1) 1_555 1_555
N5 Ca1 N1 68.9(1) 1_555 1_555
N5 Ca1 N2 137.7(1) 7_555 1_555
N5 Ca1 N1 68.9(1) 7_555 1_555
N2 Ca1 N1 127.8(2) 1_555 1_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 N4 2.601(4) 1_555 y
Ca1 N4 2.601(4) 7_555 ?
Ca1 N3 2.616(4) 1_555 y
Ca1 N3 2.616(4) 7_555 ?
Ca1 N5 2.646(4) 1_555 y
Ca1 N5 2.646(4) 7_555 ?
Ca1 N2 2.702(7) 1_555 y
Ca1 N1 3.078(7) 1_555 y
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{e10a3408-7987-4f4a-a369-80f740a8e230} '_geom_bond_atom_site_label_1'
{0d910050-0e1a-4695-acd5-47fcd490dcd9} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
EX
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{0d910050-0e1a-4695-acd5-47fcd490dcd9} ? ? ?
{e10a3408-7987-4f4a-a369-80f740a8e230} y y y
