Preparation and characterization of tetrachlorocobaltates(II) of α,ω-alkylenediammonium. Magnetic and thermal properties. Crystal structure of [NH~3~(CH~2~)~5~NH~3~]CoCl~4~
Criado, J. J.; Jiménez-Sánchez, A.; Cano, F. H.; Sáez-Puche, R.; Rodríguez-Fernández, E.; Acta Crystallographica Section B 55 (1999) 947–952; doi:10.1107/S0108768199005698

data_2105550
_publ_section_title
;
 Preparation and characterization of tetrachlorocobaltates(II) of
 \a,\w-alkylenediammonium. Magnetic and thermal properties. Crystal
 structure of [NH~3~(CH~2~)~5~NH~3~]CoCl~4~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              947
_journal_page_last               952
_journal_paper_doi               10.1107/S0108768199005698
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[(N H3)2 C5 H10],Co Cl4'
_chemical_formula_sum            'C5 H16 Cl4 Co N2'
_chemical_formula_weight         304.93
_chemical_name_systematic
;
 1,5-pentanediammonium tetrachlorocobaltate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1633(7)
_cell_length_b                   15.940(3)
_cell_length_c                   11.137(2)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.12
_cell_measurement_theta_min      4.88
_cell_volume                     1257.9(4)
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Seifert XRD 3000'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .0856
_diffrn_reflns_av_sigmaI/netI    .0441
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2148
_diffrn_reflns_theta_max         66.12
_diffrn_reflns_theta_min         4.88
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    18.178
_exptl_absorpt_correction_T_max  .203
_exptl_absorpt_correction_T_min  .073
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             620
_exptl_crystal_size_max          .47
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .13
_refine_diff_density_max         .852
_refine_diff_density_min         -.794
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_hydrogen_treatment    iso
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          .0795
_refine_ls_R_factor_obs          .0633
_refine_ls_shift/esd_max         -.111
_refine_ls_shift/esd_mean        .006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1230P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1779
_refine_ls_wR_factor_obs         .1674
_reflns_number_observed          1586
_reflns_number_total             2147
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            bm0020.cif
_cod_data_source_block           comp2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (4 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1230P)^2^+0.0000P] 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^)+(0.1230P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1257.9(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2105550