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_4303141
_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         'C40 H32 Cu2 N8, 2(O4 Re), H2 O'
_chemical_formula_sum            'C40 H34 Cu2 N8 O9 Re2'
_chemical_formula_weight         1270.25
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.8653(13)
_cell_angle_beta                 81.6197(13)
_cell_angle_gamma                84.0945(14)
_cell_formula_units_Z            2
_cell_length_a                   11.8190(4)
_cell_length_b                   12.6741(4)
_cell_length_c                   13.7585(4)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.94
_cell_measurement_theta_min      2.46
_cell_volume                     2024.71(11)
_computing_cell_refinement       SAINT+
_computing_data_collection       Apex2
_computing_data_reduction        SAINT+
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR97
_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  0.022
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54349
_diffrn_reflns_theta_full        31.99
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         0.987
_exptl_absorpt_coefficient_mu    7.07
_exptl_absorpt_correction_T_max  0.3300
_exptl_absorpt_correction_T_min  0.2000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_description       prism
_exptl_crystal_F_000             1219.28
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.23
_refine_diff_density_min         -1.54
_refine_ls_goodness_of_fit_ref   1.35
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         11926
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.001
_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         0.048
_refine_ls_wR_factor_ref         0.047
_reflns_number_gt                11935
_reflns_number_total             13868
_reflns_threshold_expression     'Inet > 1.0\s(Inet)'
_cod_data_source_file            ic900735n_si_001_2.cif
_cod_data_source_block           II_Cubpy2ReO4H2O
_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        'C40 H34 Cu2 N8 O9 Re2 '
_cod_database_code               4303141