Novel six-co-ordinate oxorhenium complexes with ligands containing PN2 and PNO donor atom sets: syntheses and structural characterization
Correia, João D. G.; Domingos, Ângela; Paulo, António; Santos, Isabel; Journal of the Chemical Society, Dalton Transactions  (2000) 2477–; doi:10.1039/b002798g

data_7009702
_publ_section_title
;
 Novel six-co-ordinate oxorhenium complexes with ligands containing PN2
 and PNO donor atom sets: syntheses and structural characterization
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2477
_journal_paper_doi               10.1039/b002798g
_journal_year                    2000
_chemical_formula_structural     '[ReO(k3-PNO)(k2-PNO)]Cl'
_chemical_formula_sum            'C42 H38 Cl N2 O5 P2 Re'
_chemical_formula_weight         934.33
_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                92.570(14)
_cell_angle_beta                 109.78(2)
_cell_angle_gamma                96.122(13)
_cell_formula_units_Z            4
_cell_length_a                   14.300(3)
_cell_length_b                   16.977(2)
_cell_length_c                   18.752(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      10.4
_cell_volume                     4243.5(15)
_computing_cell_refinement       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_collection       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_reduction        process-MOLEN(Fair,1990)
_computing_molecular_graphics    ORTEP(Johnson,1976)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4-Enraf-Nonius
_diffrn_measurement_method       \w/2\qscans
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13799
_diffrn_reflns_theta_max         24.01
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   'empirical via \y-scan North et al (1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1864
_refine_diff_density_max         3.292
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         11385
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.251
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_obs          0.0750
_refine_ls_shift/esd_max         0.068
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1133P)^2^+43.9673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2657
_refine_ls_wR_factor_obs         0.1853
_reflns_number_observed          8367
_reflns_number_total             13286
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002798g.txt
_cod_data_source_block           repno
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1133P)^2^+43.9673P] 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^)+(0.1133P)^2^+43.9673P] 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        4243.4(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009702