A dinuclear niobium oxo compound [Nb(OC~6~H~3~^<i>i^</i>Pr~2~-2,6)~3~O]~2~
Visciglio, V. M.; Fanwick, P. E.; Rothwell, I. P.; Acta Crystallographica Section C 50 (1994) 900–902; doi:10.1107/S010827019301176X

data_2009814
_publ_section_title
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 A dinuclear niobium oxo compound
 [Nb(OC~6~H~3~^<i>i^</i>Pr~2~-2,6)~3~O]~2~
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              900
_journal_page_last               902
_journal_paper_doi               10.1107/S010827019301176X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C72 H102 Nb2 O8'
_chemical_formula_sum            'C72 H102 Nb2 O8'
_chemical_formula_weight         1281.42
_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           'Cromer & Waber (1974)'
_cell_angle_alpha                113.614(5)
_cell_angle_beta                 96.978(6)
_cell_angle_gamma                111.101(5)
_cell_formula_units_Z            1
_cell_length_a                   11.9492(8)
_cell_length_b                   13.313(7)
_cell_length_c                   13.4200(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      41
_cell_measurement_theta_min      35
_cell_volume                     1734.5(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5107
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        +-<3
_diffrn_standards_interval_time  83.33
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.14
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.199
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4149
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^F + (0.02F)^2^ + 1 - F]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          4149
_reflns_number_total             5107
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            st1066.cif
_cod_data_source_block           st1066_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^F + (0.02F)^2^ + 1 - F]'
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 +
(0.02F)^2^ + 1 - F]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1734.6(6)
_cod_database_code               2009814