A Crown-Linked Donor‒Acceptor Assembly Containing Re^I^(diimine)(CO)~3~Cl and Nitrobenzene Components
Absi, Michelle; Stern, Charlotte L.; Yoon, Dong I.; Hupp, Joseph T.; Acta Crystallographica Section C 53 (1997) 1054–1055; doi:10.1107/S010827019700036X

data_2006356
_publ_section_title
;
 A Crown-Linked Donor--Acceptor Assembly Containing
 Re^I^(diimine)(CO)~3~Cl and Nitrobenzene Components
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1054
_journal_page_last               1055
_journal_paper_doi               10.1107/S010827019700036X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Re Cl (C32 H33 N3 O14) (C O)3]'
_chemical_formula_sum            'C35 H33 Cl N3 O17 Re'
_chemical_formula_weight         989.32
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 116.29(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   28.818(7)
_cell_length_b                   21.357(2)
_cell_length_c                   13.668(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153
_cell_measurement_theta_max      11.8
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_cell_volume                     7542(4)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1985). Additional program used:
Agnost (de Meulenaer & Tompa, 1965)
;
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6736
_diffrn_reflns_theta_max         24.5
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.41
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow--orange
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.87
_refine_ls_extinction_coef       0.89090E-8
_refine_ls_extinction_method
'TEXSAN (Molecular Structure Corporation, 1985)'
_refine_ls_goodness_of_fit_obs   1.51
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     515
_refine_ls_number_reflns         4847
_refine_ls_R_factor_obs          .030
_refine_ls_shift/esd_max         0.26
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .035
_reflns_number_observed          4847
_reflns_number_total             6439
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            bk1234.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 4F~o~^2^/\s^2^(F~o~)^2^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7542(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006356