Getting the right answer to a key question concerning molecular wires
Albert Cotton, F.; Daniels, Lee M.; Murillo, Carlos A.; Wang, Xiaoping; Murillo, Carlos A.; Chemical Communications  (1999) 2461–; doi:10.1039/a906727b

data_7115217
_publ_section_title
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 Getting the right answer to a key question concerning molecular wires
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_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2461
_journal_paper_doi               10.1039/a906727b
_journal_year                    1999
_chemical_formula_structural     Cr5(tpda)4Cl2.Et2O
_chemical_formula_sum            'C64 H54 Cl2 Cr5 N20 O'
_chemical_formula_weight         1450.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
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_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7234(7)
_cell_length_b                   10.7234(7)
_cell_length_c                   26.663(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      6.80
_cell_volume                     3066.0(5)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         'None (area detector data)'
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
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_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.010
_refine_ls_hydrogen_treatment    nonref
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_refine_ls_number_reflns         1885
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_refine_ls_restrained_S_obs      1.012
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_obs          0.0602
_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^)+(0.0622P)^2^+14.5428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1640
_refine_ls_wR_factor_obs         0.1441
_reflns_number_observed          1551
_reflns_number_total             1892
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            906727b.txt
_cod_data_source_block           MEt2O
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+14.5428P] 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^)+(0.0622P)^2^+14.5428P] 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      I4/m
_cod_database_code               7115217