Tetrakis(3-aminopyridine-κ<i>N</i>^1^)dioxorhenium(V) iodide 3-aminopyridine solvate dihydrate
Kochel, Andrzej; Acta Crystallographica Section E 62 (2006) m1740–m1742; doi:10.1107/S1600536806024603

data_2209843
_publ_section_title
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 Tetrakis(3-aminopyridine-\k<i>N</i>^1^)dioxorhenium(V) iodide
 3-aminopyridine solvate dihydrate
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_journal_coeditor_code           HB2081
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1740
_journal_page_last               m1742
_journal_paper_doi               10.1107/S1600536806024603
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Re O2 (C5 H6 N2)4] I, C5 H6 N2, 2H2 O'
_chemical_formula_moiety         'C20 H24 N8 O2 Re +, I -, C5 H6 N2, 2H2 O'
_chemical_formula_sum            'C25 H34 I N10 O4 Re'
_chemical_formula_weight         851.72
_chemical_name_systematic
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Tetrakis(3-aminopyridine-\kN^1^)dioxorhenium(V) iodide
3-aminopyridine solvate dihydrate
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_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_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                81.447(5)
_cell_angle_beta                 70.786(5)
_cell_angle_gamma                72.502(5)
_cell_formula_units_Z            2
_cell_length_a                   9.4860(6)
_cell_length_b                   13.2425(8)
_cell_length_c                   13.4771(8)
_cell_measurement_reflns_used    2345
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.23
_cell_volume                     1522.36(17)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'Kuma KM4-CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27143
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.63
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.053
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.347
_refine_diff_density_min         -2.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         12818
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                8799
_reflns_number_total             12818
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2081.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_geom_hbond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
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_cod_original_cell_volume        1522.36(16)
_cod_database_code               2209843
_cod_database_fobs_code          2209843