<i>N</i>-(2-Pyridinium)urea Perrhenate
Velichka Velikova; Rosica Petrova; Olyana Angelova; Acta Crystallographica Section C 53 (1997) 1230–1232; doi:10.1107/S0108270197004794

data_2006518
_publ_section_title
;
 <i>N</i>-(2-Pyridinium)urea Perrhenate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1230
_journal_page_last               1232
_journal_paper_doi               10.1107/S0108270197004794
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C6 H8 N3 O+.Re O4-'
_chemical_formula_sum            'C6 H8 N3 O5 Re'
_chemical_formula_weight         400.35
_chemical_name_systematic        'N-(2-pyridinium)urea perrhenate'
_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
'as coded in SDP/PDP User's Guide (Enraf-Nonius, 1985)'
_cell_angle_alpha                74.61(3)
_cell_angle_beta                 84.65(2)
_cell_angle_gamma                86.42(5)
_cell_formula_units_Z            2
_cell_length_a                   5.2150(10)
_cell_length_b                   9.167(3)
_cell_length_c                   10.597(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      19.99
_cell_volume                     485.9(3)
_computing_data_collection       'CAD4 Manual (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP/PDP User's Guide (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, 1992; Unpublished)'
_computing_structure_refinement  'SDP/PDP User's Guide'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  'graphite (perpendicular mode)'
_diffrn_radiation_source         '2kW fine focus Philips tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3110
_diffrn_reflns_reduction_process
'F~obs~ = ( I~raw~/LP )^1/2^, where LP = Lorentz-polarization correction'
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        6.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.68
_exptl_absorpt_correction_T_max  0.123
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_type
'empirical based on \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.735
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.165
_exptl_crystal_size_rad          0.132
_refine_diff_density_max         2.3
_refine_diff_density_min         -2.3
_refine_ls_extinction_coef       0.17783E-5
_refine_ls_extinction_method     'Stout & Jensen (1968) formula 17.16'
_refine_ls_goodness_of_fit_all   1.658
_refine_ls_goodness_of_fit_obs   1.180
_refine_ls_hydrogen_treatment    'H atoms constrained'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_obs          .045
_refine_ls_shift/esd_max         0.036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/[\s^2^(F) + (0.065F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.115
_refine_ls_wR_factor_obs         .081
_reflns_number_observed          2604
_reflns_number_total             2825
_reflns_observed_criterion       'I > 2.0\s(I)'
_cod_data_source_file            mu1281.cif
_cod_data_source_block           LRSA0234
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        486.0(7)
_cod_database_code               2006518