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_4311525
_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_sum            'C10 H10 Cu2 N4 O10 Re'
_chemical_formula_weight         659.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4949(9)
_cell_length_b                   24.975(3)
_cell_length_c                   9.1410(11)
_cell_measurement_reflns_used    2167
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.37
_cell_volume                     1711.1(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17064
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    9.581
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.027
_refine_diff_density_max         1.582
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0278P)^2^+3.4079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                1824
_reflns_number_total             2167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049609hsi20040323_110142.cif
_cod_data_source_block           03mgredm
_cod_database_code               4311525