Azido(η^5^-cyclopentadienyl)bis(triphenylphosphine)ruthenium(II)
Taqui Khan, M.M.; Bhadbhade, M.M.; Siddiqui, M.R.H.; Venkatasubramanian, K.; Tikhonova, J.A.; Acta Crystallographica Section C 50 (1994) 502–504; doi:10.1107/S0108270193007425

data_2009614
_publ_section_title
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 Azido(\h^5^-cyclopentadienyl)bis(triphenylphosphine)ruthenium(II)
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              502
_journal_page_last               504
_journal_paper_doi               10.1107/S0108270193007425
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C41 H35 N3 P2 Ru'
_chemical_formula_weight         732.8
_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
_cell_angle_alpha                111.510(10)
_cell_angle_beta                 110.690(10)
_cell_angle_gamma                88.27(2)
_cell_formula_units_Z            2
_cell_length_a                   11.969(3)
_cell_length_b                   14.5410(10)
_cell_length_c                   11.2840(10)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    295
_cell_measurement_theta_max      36
_cell_measurement_theta_min      20
_cell_volume                     1698.1(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6084
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        'no significant variation'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.979
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark red brown'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.37
_refine_diff_density_min
'-0.69 except for three peaks of ca. -1.5 near Ru'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.51
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5544
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/\s^2^(F) with Dunitz-Seiler weighting factor (Dunitz& Seiler, 1973)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          5544
_reflns_number_total             6084?
_reflns_observed_criterion       I>=4\s(I)
_cod_data_source_file            ha1048.cif
_cod_data_source_block           ha1048_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F) with Dunitz-Seiler
weighting factor (Dunitz& Seiler, 1973)' 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) with Dunitz-Seiler weighting factor
(Dunitz& Seiler, 1973)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1698(13)
_cod_original_formula_sum        'C41 H35 N3 P2 Ru1'
_cod_database_code               2009614