A luminescent tricarbonylchlororhenium(I) complex featuring a flexible “crown ether” ligand. Manipulation of photoexcited state properties via binding of small cations †
Bélanger, Suzanne; Gilbertson, Michelle; Yoon, Dong I.; Stern, Charlotte L.; Dang, Xiaojun; Hupp, Joseph T.; Journal of the Chemical Society, Dalton Transactions  (1999) 3407–; doi:10.1039/a906106a

data_7027731
_publ_section_title
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 A luminescent tricarbonylchlororhenium(I) complex featuring a flexible
 &#x201C;crown ether&#x201D; ligand. Manipulation of photoexcited state
 properties via binding of small cations&#x200A;&#x2020;
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3407
_journal_paper_doi               10.1039/a906106a
_journal_year                    1999
_chemical_formula_sum            'C23 H24 Cl N2 O11 Re'
_chemical_formula_weight         726.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             1998-12-04
_audit_creation_method           'by teXsan v1.7'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 111.654(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8661(11)
_cell_length_b                   16.9066(12)
_cell_length_c                   11.6709(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2726.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05612
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25150
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    4.617
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'long plates'
_exptl_crystal_F_000             1424.00
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.036
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.428
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         6534
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0658
_refine_ls_shift/esd_max         0.0000
_refine_ls_shift/esd_mean        0.0220
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0830
_reflns_number_observed          6534
_reflns_number_total             6757
_reflns_observed_criterion       >0.00\s(I)
_cod_data_source_file            906106asup1.cif
_cod_data_source_block           monoclinic
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00010|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C23 H24 Cl N2 O11 Re '
_cod_database_code               7027731