Synthesis and Characterization of ReO4-Containing Microporous and Open Framework Structures
Junhua Luo; Ben Alexander; Timothy R. Wagner; Paul A. Maggard; Inorganic Chemistry 43 (2004) 5537–5542; doi:10.1021/ic049609h

data_4311526
_publ_contact_author_address
; 
Department of Chemistry
North Carolina State University
Raleigh, NC 27695-8204
;
_publ_contact_author_email       paul_maggard@ncsu.edu
_publ_contact_author_fax         '919 515 5079'
_publ_contact_author_name        'Professor Paul Maggard'
_publ_contact_author_phone       '919 515 3616'
_publ_section_title
;
 Synthesis and Characterization of ReO4-Containing Microporous and Open
 Framework Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5537
_journal_page_last               5542
_journal_paper_doi               10.1021/ic049609h
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C5 H5 Cu N2 O7 Re,1(H2 O)'
_chemical_formula_sum            'C5 H7 Cu N2 O8 Re'
_chemical_formula_weight         454.85
_chemical_name_systematic
; 
 ? 
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.830(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5878(9)
_cell_length_b                   12.9197(13)
_cell_length_c                   9.7408(10)
_cell_measurement_reflns_used    2674
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.62
_cell_volume                     1079.44(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTPlus'
_computing_molecular_graphics    'Bruker SHELXP'
_computing_publication_material  'Bruker SHELXP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11210
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    13.195
_exptl_absorpt_correction_T_max  0.16140
_exptl_absorpt_correction_T_min  0.08268
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(XPREP: Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.591
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.0045(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+3.1487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                2625
_reflns_number_total             2674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049609hsi20040323_110202.cif
_cod_data_source_block           o3bapbm
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4311526