Di-μ-oxo-bis{[tris(2-pyridylmethyl)amine-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']rhenium(IV)} tetrakis(hexafluorophosphate) diacetone tetrahydrate
Takahira, T.; Umakoshi, K.; Sasaki, Y.; Acta Crystallographica Section C 50 (1994) 1870–1872; doi:10.1107/S0108270194008267

data_2010247
_publ_section_title
;Di-\m-oxo-bis{[tris(2-pyridylmethyl)amine-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']rhenium(IV)}
 tetrakis(hexafluorophosphate) diacetone tetrahydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1870
_journal_page_last               1872
_journal_paper_doi               10.1107/S0108270194008267
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C42 H56 F24 N8 O8 P4 Re2'
_chemical_formula_sum            'C42 H56 F24 N8 O8 P4 Re2'
_chemical_formula_weight         1753.23
_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                104.02(3)
_cell_angle_beta                 110.14(2)
_cell_angle_gamma                106.22(3)
_cell_formula_units_Z            1
_cell_length_a                   13.192(4)
_cell_length_b                   13.865(6)
_cell_length_c                   9.822(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12.5
_cell_volume                     1501.1(11)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6837
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.31
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.94
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.75
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.73
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5517
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         '0.5 for F(25), 0.1 for all other atoms'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(|Fo|)+(0.015|Fo|)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          5517
_reflns_number_total             6008
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            as1122.cif
_cod_data_source_block           as1122a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-30

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(|Fo|)+(0.015|Fo|)^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^(|Fo|)+(0.015|Fo|)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1501.0(10)
_cod_database_code               2010247