Potassium <i>trans</i>-tetraaquadicarbonatonickelate(II), K~2~[Ni(CO~3~)~2~(H~2~O)~4~]
Zheng, Y. Q.; Adam, A.; Acta Crystallographica Section C 50 (1994) 1422–1424; doi:10.1107/S0108270193012855

data_2010072
_publ_section_title
;
 Potassium <i>trans</i>-tetraaquadicarbonatonickelate(II),
 K~2~[Ni(CO~3~)~2~(H~2~O)~4~]
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1422
_journal_page_last               1424
_journal_paper_doi               10.1107/S0108270193012855
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'K2 [Ni (C O3 )2 (H2 O )4]'
_chemical_formula_sum            'C2 H8 K2 Ni O10'
_chemical_formula_weight         328.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 99.69(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   11.408(4)
_cell_length_b                   6.1560(10)
_cell_length_c                   6.755(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      3
_cell_volume                     467.6(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2964
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.011
_exptl_absorpt_correction_T_max  0.9997
_exptl_absorpt_correction_T_min  0.9566
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_density_meas      2.314
_exptl_crystal_description       'truncated octahedron'
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.88
_refine_diff_density_min         -1.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.767
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     86
_refine_ls_number_reflns         970
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 3.8878/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          970
_reflns_number_total             1286
_reflns_observed_criterion       |F~o~|>=4\s(F~o~)
_cod_data_source_file            sh1076.cif
_cod_data_source_block           sh1076_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 3.8878/\s^2^(F)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 3.8878/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C2 H8 K2 Ni1 O10'
_cod_database_code               2010072