Monomeric and dimeric Re(i)(tricarbonyl)(8-quinolinato) complexes
Czerwieniec, Rafał; Kapturkiewicz, Andrzej; Anulewicz-Ostrowska, Romana; Nowacki, Jacek; Journal of the Chemical Society, Dalton Transactions  (2001) 2756–2761; doi:10.1039/b101357m

data_7010629
_publ_section_title
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 Monomeric and dimeric Re(i)(tricarbonyl)(8-quinolinato) complexes
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_journal_coden_ASTM              JCSDAA
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2756
_journal_page_last               2761
_journal_paper_doi               10.1039/b101357m
_journal_year                    2001
_chemical_formula_sum            'C17 H11 N2 O4 Re'
_chemical_formula_weight         493.48
_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                87.77(3)
_cell_angle_beta                 82.66(3)
_cell_angle_gamma                75.22(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0890(10)
_cell_length_b                   9.418(2)
_cell_length_c                   12.493(2)
_cell_measurement_temperature    293(2)
_cell_volume                     799.9(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3884
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    7.619
_exptl_absorpt_correction_T_max  0.2189
_exptl_absorpt_correction_T_min  0.0679
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.711
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0065(5)
_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   1.152
_refine_ls_goodness_of_fit_obs   1.152
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_restrained_S_obs      1.152
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_obs          0.0248
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+1.3804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0622
_refine_ls_wR_factor_obs         0.0595
_reflns_number_observed          3575
_reflns_number_total             3884
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b101357m.txt
_cod_data_source_block           reox1
_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^)+(0.0297P)^2^+1.3804P] 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^)+(0.0297P)^2^+1.3804P] 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        799.9(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010629