ReI(CO)3+ complexes with N???O??? bidentate ligands
Czerwieniec, Rafal; Kapturkiewicz, Andrzej; Anulewicz-Ostrowska, Romana; Nowacki, Jacek; Journal of the Chemical Society, Dalton Transactions  (2002) 3434–; doi:10.1039/b204020D

data_7011781
_publ_section_title
;
 ReI(CO)3+ complexes with N???O??? bidentate ligands
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3434
_journal_paper_doi               10.1039/b204020D
_journal_year                    2002
_chemical_formula_sum            'C21 H13 N2 O4 Re S'
_chemical_formula_weight         575.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                73.11(3)
_cell_angle_beta                 74.65(3)
_cell_angle_gamma                67.79(3)
_cell_formula_units_Z            2
_cell_length_a                   8.749(2)
_cell_length_b                   10.111(2)
_cell_length_c                   13.891(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1071.8(5)
_computing_cell_refinement       'KUMA CCD RED'
_computing_data_collection       'KUMA CCD'
_computing_data_reduction        'KUMA CCD RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0850
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18220
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    5.794
_exptl_absorpt_correction_T_max  0.3744
_exptl_absorpt_correction_T_min  0.0543
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.380
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       0.0081(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.115
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         0.173
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+3.5649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1461
_refine_ls_wR_factor_obs         0.1230
_reflns_number_observed          4265
_reflns_number_total             5197
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b204020D.txt
_cod_data_source_block           Re(CO)3(BTP)pyr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'NUMERICAL' changed to
'numerical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+3.5649P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0704P)^2^+3.5649P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1071.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011781