Self-Assembly of Selenium-Bridged Rhenium(I)-Based Metalla Rectangles: Synthesis, Characterization, and Molecular Recognition Studies
Manimaran, Bala.; Vanitha, A.; Karthikeyan, M.; Ramakrishna, Buthanapalli; Mobin, Shaikh M.; Organometallics 33 (2014) 465–; doi:10.1021/om400673f

data_4082348
_publ_section_title
;
 Self-Assembly of Selenium-Bridged Rhenium(I)-Based Metalla Rectangles:
 Synthesis, Characterization, and Molecular Recognition Studies
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              465
_journal_paper_doi               10.1021/om400673f
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C30 H22 N2 O6 Re2 Se2, 2(C2 H4 Cl2)'
_chemical_formula_sum            'C35 H32 Cl5 N2 O6 Re2 Se2'
_chemical_formula_weight         1284.20
_chemical_name_systematic
;
 ?
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_space_group_name_Hall           '-P 2yn'
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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  Olex2 1.2
  (compiled Apr  9 2013 14:06:00, GUI svn.r4458)
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_cell_angle_alpha                90.00
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_cell_length_a                   13.1194(3)
_cell_length_b                   20.1363(5)
_cell_length_c                   15.8113(4)
_cell_measurement_reflns_used    19896
_cell_measurement_temperature    150(2)
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_computing_cell_refinement       'CrysAlis RED, oxford Diffraction Ltd.,'
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_computing_molecular_graphics
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -14
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.33
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;
;
_refine_diff_density_max         2.034
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_refine_ls_number_parameters     451
_refine_ls_number_reflns         7018
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+8.4209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                6102
_reflns_number_total             7018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400673f_si_002.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:
'__audit_creation_date' tag replaced with '_audit_creation_date'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_database_code               4082348