Calcium octaammine dichloride
Kishida, Yoshihiro; Aoki, Masakazu; IUCrData 1 (2016) x160835–; doi:10.1107/S241431461600835X

data_1543367
_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
;
<i>RIETAN-FP</i> (Izumi & Momma, 2007)
;
_computing_data_collection
'BL5S2, Aichi Synchrotron Radiation Center (Aichi SR) local software'
_computing_data_reduction
;
<i>RIETAN-FP</i> (Izumi & Momma, 2007)
;
_computing_molecular_graphics
;
<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_publication_material
;
<i>RIETAN-FP</i> (Izumi & Momma, 2007) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
<i>RIETAN-FP</i> (Izumi & Momma, 2007)
;
_computing_structure_solution
;
<i>EXPO2014</i> (Altomare <i>et al.</i>,  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/<i>y</i>~i~
_refine_ls_weighting_scheme      sigma
_publcif_datablock.id            {e10a3408-7987-4f4a-a369-80f740a8e230}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_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