A new phase of bis[2-(diphenylphosphino-κ<i>P</i>)phenylazanido-κ<i>N</i>](ethanolato)(oxo)rhenium(V)
Bandoli, G.; Dolmella, A.; Tisato, F.; Refosco, F.; Acta Crystallographica Section C 50 (1994) 530–532; doi:10.1107/S0108270193010029

data_2009639
_publ_section_title
;A new phase of
 bis[2-(diphenylphosphino-\k<i>P</i>)phenylazanido-\k<i>N</i>](ethanolato)(oxo)rhenium(V)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              530
_journal_page_last               532
_journal_paper_doi               10.1107/S0108270193010029
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C38 H35 N2 O2 P2 Re'
_chemical_formula_weight         799.8
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
' IntTabIV inlaid in SHELXTL-Plus (Sheldrich, 1987)'
_cell_angle_alpha                61.06(2)
_cell_angle_beta                 79.11(2)
_cell_angle_gamma                80.71(2)
_cell_formula_units_Z            2
_cell_length_a                   11.335(3)
_cell_length_b                   13.208(3)
_cell_length_c                   13.288(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    296
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     1703.9(9)
_diffrn_measurement_device       'Nicolet-Siemens R3m/V'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4714
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        +-2.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.7
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_density_meas      1.55
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         '1.1 (0.95\%A from Re)'
_refine_diff_density_min         -1.3
_refine_ls_goodness_of_fit_obs   0.76
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     397
_refine_ls_number_reflns         3393
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.16
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F) + 0.02F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          3393
_reflns_number_total             4447
_reflns_observed_criterion       |F~o~|>3\s(F~o~)
_cod_data_source_file            na1047.cif
_cod_data_source_block           na1047_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [\s^2^(F) + 0.02F^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^(F) +
0.02F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C38 H35 N2 O2 P2 Re1'
_cod_database_code               2009639