Potassium (5-nitro-1,10-phenanthroline-<i>N</i>^1^,<i>N</i>^10^)oxodiperoxovanadate(V) dihydrate: an insulin-mimetic peroxovanadate
Shaver, A.; Ng, J.B.; Hynes, R.C.; Posner, B.I.; Acta Crystallographica Section C 50 (1994) 1044–1046; doi:10.1107/S0108270193013915

data_2009844
_publ_section_title
;
 Potassium
 (5-nitro-1,10-phenanthroline-<i>N</i>^1^,<i>N</i>^10^)oxodiperoxovanadate(V)
 dihydrate: an insulin-mimetic peroxovanadate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1044
_journal_page_last               1046
_journal_paper_doi               10.1107/S0108270193013915
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H11 K N3 O9 V'
_chemical_formula_weight         431.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                73.08(4)
_cell_angle_beta                 75.90(4)
_cell_angle_gamma                77.04(4)
_cell_formula_units_Z            2
_cell_length_a                   6.972(3)
_cell_length_b                   10.058(6)
_cell_length_c                   12.131(6)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    294
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     778.5(7)
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2252
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        8.3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.94
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange-yellow
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.46
_refine_ls_goodness_of_fit_obs   1.65
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     229
_refine_ls_number_reflns         1260
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.076
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s(F~o~)]^2^ + 0.0001(F~o~)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1260
_reflns_number_total             2052
_reflns_observed_criterion       I~net~>2.5\sI~net~
_cod_data_source_file            br1055.cif
_cod_data_source_block           br1055_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s(F~o~)]^2^ +
0.0001(F~o~)^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(F~o~)]^2^ + 0.0001(F~o~)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C12 H11 K1 N3 O9 V1'
_cod_database_code               2009844