Triaquahexathiocyanatobismuthlanthanum Dihydrate, [Bi(SCN)~6~La(H~2~O)~3~].2H~2~O, and Triaquahexathiocyanatobismuthneodymium Dihydrate, [Bi(SCN)~6~Nd(H~2~O)~3~].2H~2~O
Maniukiewicz, W.; Sieron, L.; Bukowska-Strzyzewska, M.; Turek, A.; Acta Crystallographica Section C 52 (1996) 753–757; doi:10.1107/S0108270195013801

data_2004704
_publ_section_title
;
 Triaquahexathiocyanatobismuthlanthanum Dihydrate,
 [Bi(SCN)~6~La(H~2~O)~3~].2H~2~O, and
 Triaquahexathiocyanatobismuthneodymium Dihydrate,
 [Bi(SCN)~6~Nd(H~2~O)~3~].2H~2~O
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              753
_journal_page_last               757
_journal_paper_doi               10.1107/S0108270195013801
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C6 H10 Bi N6 Nd O5 S6'
_chemical_formula_weight         791.78
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_type_scat_source
;
International Tables for Crystallography
(1992, Vol.C, Tables 4.2.6.8 and 6.1.1.4)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.200(2)
_cell_length_b                   8.200(2)
_cell_length_c                   18.606(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      8.0
_cell_volume                     1083.5(4)
_computing_cell_refinement       'Siemens P3 software'
_computing_data_collection       'Siemens P3 software'
_computing_data_reduction        'XDISK SHELXL/PC (Sheldrick, 1990b)'
_computing_molecular_graphics    'XP SHELXL/PC'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_measurement_device       'Siemens P3 diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'KF60-10 Siemens Mo tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1695
_diffrn_reflns_theta_max         35.08
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.084
_exptl_absorpt_correction_T_max  0.144
_exptl_absorpt_correction_T_min  0.072
_exptl_absorpt_correction_type
'empirical (\y scan; North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.427
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             734
_exptl_crystal_size_rad          0.18
_refine_diff_density_max         3.005
_refine_diff_density_min         -2.223
_refine_ls_extinction_coef       0.0195(17)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         1445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.203
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_obs          0.0464
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0631P)^2^ + 6.9674P] where P = (Fo^2^ + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1410
_refine_ls_wR_factor_obs         0.1199
_reflns_number_observed          1314
_reflns_number_total             1483
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            br1118.cif
_cod_data_source_block           2
_cod_depositor_comments
;
 Correcting the _atom_site_Wyckoff_symbol data item values by recording the
 incorrectly placed site symmetry multiplicity values using a
 separate _atom_site_site_symmetry_multiplicity data item.

 Antanas Vaitkus,
 2018-07-02

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo^2^) +
(0.0631P)^2^ + 6.9674P] where P = (Fo^2^ + 2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(Fo^2^) + (0.0631P)^2^ +
6.9674P] where P = (Fo^2^ + 2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004704