<i>cis</i>–<i>syn</i>–<i>cis</i>-Dicyclohexano-18-crown-6 Sodium Perrhenate
Bryan, Jeffrey C.; Acta Crystallographica Section C 54 (1998) 1569–1571; doi:10.1107/S0108270198007422

data_2007819
_publ_section_title
;
 <i>cis</i>--<i>syn</i>--<i>cis</i>-Dicyclohexano-18-crown-6 Sodium
 Perrhenate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1569
_journal_page_last               1571
_journal_paper_doi               10.1107/S0108270198007422
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Na Re O4 (C20 H36 O6)]'
_chemical_formula_moiety         'C20 H36 Na O10 Re'
_chemical_formula_sum            'C20 H36 Na O10 Re'
_chemical_formula_weight         645.70
_chemical_name_common
;
cis-syn-cis-dicyclohexano-18-crown-6 sodium perrhenate
;
_chemical_name_systematic
;
 cis-syn-cis-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^9,14^]hexacosane sodium
perrhenate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
;International Tables for Crystallography (1992, Vol C,
 Tables 4.2.6.8 and 6.1.1.4)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.224(2)
_cell_length_b                   27.735(6)
_cell_length_c                   10.497(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    163
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      10.6
_cell_volume                     2482.4(11)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms, 1995)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995)'
_computing_publication_material  'PLATON (Spek, 1998)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measurement_device_type  'Nonius CAD-4'
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5163
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        11.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.96
_exptl_absorpt_correction_T_max  0.378
_exptl_absorpt_correction_T_min  0.194
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Siemens, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.73
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.92
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.12
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4856
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.12
_refine_ls_restrained_S_obs      1.14
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0428P)^2^+4.5183P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.095
_refine_ls_wR_factor_obs         0.086
_reflns_number_observed          3854
_reflns_number_total             4861
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            fr1125.cif
_cod_data_source_block           rec218
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007819