(<i>OC</i>-6-14)-(7-Azaindole)dichloro(ethoxo)oxo(triphenylphosphine)rhenium(V)
Lebuis, A. -M.; Beauchamp, A. L.; Acta Crystallographica Section C 50 (1994) 882–884; doi:10.1107/S0108270193011734

data_2009760
_publ_section_title
(<i>OC</i>-6-14)-(7-Azaindole)dichloro(ethoxo)oxo(triphenylphosphine)rhenium(V)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              882
_journal_page_last               884
_journal_paper_doi               10.1107/S0108270193011734
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C27 H26 Cl2 N2 O2 P Re'
_chemical_formula_weight         698.59
_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?
_cell_angle_alpha                71.27(3)
_cell_angle_beta                 74.01(2)
_cell_angle_gamma                64.28(2)
_cell_formula_units_Z            2
_cell_length_a                   10.075(2)
_cell_length_b                   10.170(3)
_cell_length_c                   15.015(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      21
_cell_measurement_theta_min      20
_cell_volume                     1295.8(6)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9087
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         7
_exptl_absorpt_coefficient_mu    5.040
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       'Elongated prism'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.68
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.30
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3485
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.231
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          3485
_reflns_number_total             4545
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            br1050.cif
_cod_data_source_block           br1050_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0002F^2^]'
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^(F) +
0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C27 H26 Cl2 N2 O2 P1 Re1'
_cod_database_code               2009760