Luminescent dirhenium(i)-double-heterostranded helicate and mesocate.
Shankar, Bhaskaran; Sahu, Saugata; Deibel, Naina; Schweinfurth, David; Sarkar, Biprajit; Elumalai, Palani; Gupta, Deepak; Hussain, Firasat; Krishnamoorthy, Govindarajan; Sathiyendiran, Malaichamy; Inorganic chemistry 53 (2014) 922–930; doi:10.1021/ic4023135

data_4337142
_publ_section_title
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 Luminescent dirhenium(i)-double-heterostranded helicate and mesocate.
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_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              922
_journal_page_last               930
_journal_paper_doi               10.1021/ic4023135
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C56 H40 N8 O8 Re2'
_chemical_formula_weight         1325.36
_chemical_name_systematic
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 ?
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_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 126.545(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   26.835(5)
_cell_length_b                   13.736(5)
_cell_length_c                   21.431(5)
_cell_measurement_temperature    161(2)
_cell_volume                     6346(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      161(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25036
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    5.794
_exptl_absorpt_correction_T_max  0.4057
_exptl_absorpt_correction_T_min  0.3492
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3876
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.893
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.372
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0614P)^2^+29.5221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                5631
_reflns_number_total             6481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4023135_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
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2021-04-14
Z value fixed to be consistent with given formula
                 miguel
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_cod_original_formula_units_Z            6
_cod_database_code               4337142