Imidazole-based [2 + 1] re(i)/(99m)tc(i) complexes as isostructural nuclear and optical probes.
Yazdani, Abdolreza; Janzen, Nancy; Banevicius, Laura; Czorny, Shannon; Valliant, John F.; Inorganic chemistry 54 (2015) 1728–1736; doi:10.1021/ic502663p

data_4342302
_publ_section_title
;
 Imidazole-based [2 + 1] re(i)/(99m)tc(i) complexes as isostructural
 nuclear and optical probes.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1728
_journal_page_last               1736
_journal_paper_doi               10.1021/ic502663p
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'C36 H30 Cl6 N8 Na4 O22 P4 Re2, 1.52(H O), 12(H2 O), 0.48(O)'
_chemical_formula_sum            'C36 H60 Cl6 N8 Na4 O36 P4 Re2'
_chemical_formula_weight         1979.84
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                92.108(2)
_cell_angle_beta                 92.974(2)
_cell_angle_gamma                94.718(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8523(9)
_cell_length_b                   8.8092(9)
_cell_length_c                   23.923(3)
_cell_measurement_reflns_used    6984
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.44
_cell_measurement_theta_min      2.44
_cell_volume                     1645.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17373
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.322
_exptl_absorpt_coefficient_mu    4.141
_exptl_absorpt_correction_T_max  0.8511
_exptl_absorpt_correction_T_min  0.4521
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5794
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+16.0017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5323
_reflns_number_total             5794
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502663p_si_002.cif
_cod_data_source_block           R87a_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342302--4342303.cif.

2024-02-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C18 H30 Cl3 N4 Na2 O18 P2 Re'
_cod_original_formula_weight         989.92
_cod_original_formula_units_Z            2
_cod_database_code               4342302
_shelx_estimated_absorpt_t_min   0.422
_shelx_estimated_absorpt_t_max   0.886
_shelxl_version_number           2013-3
_shelx_res_checksum              27174
_shelx_hkl_checksum              '26914 cif for 9a:'