Covalent-Organic Frameworks Composed of Rhenium Bipyridine and Metal Porphyrins: Designing Heterobimetallic Frameworks with Two Distinct Metal Sites.
Johnson, Eric M.; Haiges, Ralf; Marinescu, Smaranda C.; ACS applied materials & interfaces 10 (2018) 37919–37927; doi:10.1021/acsami.8b07795

data_4515291
_publ_section_title
;
 Covalent-Organic Frameworks Composed of Rhenium Bipyridine and Metal
 Porphyrins: Designing Heterobimetallic Frameworks with Two Distinct Metal
 Sites.
;
_journal_issue                   44
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              37919
_journal_page_last               37927
_journal_paper_doi               10.1021/acsami.8b07795
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C15 H8 Cl N2 O5 Re'
_chemical_formula_sum            'C15 H8 Cl N2 O5 Re'
_chemical_formula_weight         517.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 102.998(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9714(17)
_cell_length_b                   11.0724(13)
_cell_length_c                   9.5523(11)
_cell_measurement_reflns_used    73
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      21.1669
_cell_measurement_theta_min      2.8323
_cell_volume                     1542.9(3)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37876
_diffrn_reflns_theta_full        30.90
_diffrn_reflns_theta_max         30.90
_diffrn_reflns_theta_min         2.31
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    8.078
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_crystal_colour            'clear orange-red'
_exptl_crystal_density_diffrn    2.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.065
_refine_diff_density_max         3.265
_refine_diff_density_min         -0.926
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+4.0159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                3611
_reflns_number_total             4773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b07795_si_002.cif
_cod_data_source_block           I
_cod_database_code               4515291
_shelx_res_checksum              46575
_shelx_hkl_checksum              4338