Bis[tris(2-hydroxyethyl)amine]nickel(II) Chloride
İçbudak, H.; Yilmaz, V. T.; Howie, R. A.; Andaç, Ö.; Ölmez, H.; Acta Crystallographica Section C 51 (1995) 1759–1761; doi:10.1107/S0108270195001600

data_2003896
_publ_section_title
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 Bis[tris(2-hydroxyethyl)amine]nickel(II) Chloride
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1759
_journal_page_last               1761
_journal_paper_doi               10.1107/S0108270195001600
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C12 H30 Cl2 N2 Ni1 O6'
_chemical_formula_sum            'C12 H30 Cl2 N2 Ni O6'
_chemical_formula_weight         427.995
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                117.57(3)
_cell_angle_beta                 72.19(4)
_cell_angle_gamma                96.81(4)
_cell_formula_units_Z            1
_cell_length_a                   7.374(4)
_cell_length_b                   7.469(4)
_cell_length_c                   9.598(4)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      10.5
_cell_volume                     446.0(4)
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2628
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.25
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       block
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.4
_refine_diff_density_min         1.3
_refine_ls_extinction_method     none
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2434
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.032
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.003352F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          2434
_reflns_number_total             2585
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hr1050.cif
_cod_data_source_block           hr1050a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.003352F^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) +
0.003352F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        445.9(4)
_cod_original_formula_sum        'C12 H30 Cl2 N2 Ni1 O6'
_cod_database_code               2003896