Ligand-Mediated Interconversion of Multiply-Interpenetrating Frameworks in CuI/ReVII-Oxide Hybrids
Haisheng Lin; Paul A. Maggard; Inorganic Chemistry 48 (2009) 8940–8946; doi:10.1021/ic900735n

data_4303140
_publ_section_title
;
Ligand-Mediated Interconversion of Multiply-Interpenetrating Frameworks in
CuI/ReVII-Oxide Hybrids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8940
_journal_page_last               8946
_journal_paper_doi               10.1021/ic900735n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C10 H8 Cu N2 O4 Re '
_chemical_formula_sum            'C10 H8 Cu N2 O4 Re'
_chemical_formula_weight         469.93
_chemical_name_systematic        ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.8513(3)
_cell_length_b                   12.9419(4)
_cell_length_c                   15.6976(5)
_cell_measurement_reflns_used    9161
_cell_measurement_temperature    173
_cell_measurement_theta_max      33.70
_cell_measurement_theta_min      2.60
_cell_volume                     2204.52(12)
_computing_cell_refinement       SAINT+
_computing_data_collection       Apex2
_computing_data_reduction        SAINT+
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_device       'Bruker-Nonius X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48991
_diffrn_reflns_theta_full        33.98
_diffrn_reflns_theta_max         33.98
_diffrn_reflns_theta_min         0.998
_exptl_absorpt_coefficient_mu    12.91
_exptl_absorpt_correction_T_max  0.1900
_exptl_absorpt_correction_T_min  0.1000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellowish green'
_exptl_crystal_density_diffrn    2.832
_exptl_crystal_description       prism
_exptl_crystal_F_000             1742.15
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.98
_refine_diff_density_min         -2.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.88
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3753
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+0.0005F^2^) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.067
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                3760
_reflns_number_total             4482
_reflns_threshold_expression     'Inet > 1.0\s(Inet)'
_cod_data_source_file            ic900735n_si_001_1.cif
_cod_data_source_block           I_CubpyReO4
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-19
;
_cod_original_formula_sum        'C10 H8 Cu N2 O4 Re '
_cod_database_code               4303140