Neodymium Hexacyanocobaltate(III) Tetrahydrate
Mullica, D. F.; Hayward, P. K.; Sappenfield, E. L.; Acta Crystallographica Section C 52 (1996) 61–63; doi:10.1107/S0108270195010316

data_2004362
_publ_section_title
;
 Neodymium Hexacyanocobaltate(III) Tetrahydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              61
_journal_page_last               63
_journal_paper_doi               10.1107/S0108270195010316
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Nd Co (C N)6 , 4H2 O'
_chemical_formula_moiety         'C6 Co1 N6 Nd1 (H2 O)4'
_chemical_formula_structural     'Nd (Co (C N)6) (H2 O)4'
_chemical_formula_sum            'C6 H8 Co N6 Nd O4'
_chemical_formula_weight         431.34
_chemical_name_common
;
Neodymium cobalt hexacyanide tetrahydrate
;
_chemical_name_systematic
;
Neodymium hexacyanocobaltate (III) tetrahydrate
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4251(8)
_cell_length_b                   12.790(3)
_cell_length_c                   13.723(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    292
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      5.94
_cell_volume                     1303.2(4)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'XP SHELXTL-Plus PC version'
_computing_publication_material  'Local CIFGEN program'
_computing_structure_refinement  'SHELXTL-Plus PC version'
_computing_structure_solution    'SHELXTL-Plus PC version (Sheldrick, 1989)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD4-F diffratometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2527
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  120.0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.244
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type
'Combination of \y scans and spherical (Enraf-Nonius, 1985)'
_exptl_absorpt_process_details
'Combination of \y scans and spherical (Enraf-Nonius, 1985)'
_exptl_crystal_colour            'Light purple'
_exptl_crystal_density_diffrn    2.20
_exptl_crystal_density_meas      2.15(2)
_exptl_crystal_density_method    'flotation in bromoform and bromobenzene'
_exptl_crystal_description       'Clear prism'
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.00
_refine_diff_density_min         -1.240
_refine_ls_extinction_coef       0.00300(10)
_refine_ls_extinction_method     'SHELXTL-Plus PC version (Sheldrick, 1989)'
_refine_ls_goodness_of_fit_obs   1.301
_refine_ls_hydrogen_treatment    'No H atoms located'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1502
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_obs          0.022
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0003F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.214
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1502
_reflns_number_total             1569
_reflns_observed_criterion       >4.0sigma(F)
_cod_data_source_file            br1115.cif
_cod_data_source_block           ndcocn6
_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 

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.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
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 'calc w = 1/[\s^2^(F) +
0.0003F^2^]' 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^(F) + 0.0003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C6 H8 Co1 N6 Nd1 O4'
_cod_database_code               2004362