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_7011780
_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 O5 Re'
_chemical_formula_weight         559.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.517(2)
_cell_length_b                   15.171(3)
_cell_length_c                   13.697(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1912.3(7)
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22729
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    6.391
_exptl_absorpt_correction_T_max  0.604
_exptl_absorpt_correction_T_min  0.018
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.908
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0187(7)
_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   1.141
_refine_ls_goodness_of_fit_obs   1.142
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         2459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_obs          0.0601
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1009P)^2^+7.7156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1732
_refine_ls_wR_factor_obs         0.1577
_reflns_number_observed          2180
_reflns_number_total             2497
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b204020D.txt
_cod_data_source_block           Re(CO)3(BOP)pyr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'nonoclinic' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1009P)^2^+7.7156P] 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^)+(0.1009P)^2^+7.7156P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7011780