Crystal and Molecular Structure of Thiocarbonyl-ethoxo(tetraphenylporphyrinato)ruthenium(II), [Ru(TPP)(CS)(HOC~2~H~5~)]. A Case of Centrosymmetric‒Noncentrosymmetric Ambiguity
Bartczak, T. J.; Rachlewicz, K.; Latos-Grażynski, L.; Acta Crystallographica Section B 53 (1997) 767–772; doi:10.1107/S0108768197003789

data_2101922
_publ_section_title
;
 Crystal and Molecular Structure of
 Thiocarbonyl-ethoxo(tetraphenylporphyrinato)ruthenium(II),
 [Ru(TPP)(CS)(HOC~2~H~5~)]. A Case of
 Centrosymmetric--Noncentrosymmetric Ambiguity
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              767
_journal_page_last               772
_journal_paper_doi               10.1107/S0108768197003789
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C47 H34 N4 O Ru S'
_chemical_formula_weight         803.93
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                77.53(2)
_cell_angle_beta                 73.170(10)
_cell_angle_gamma                69.85(3)
_cell_formula_units_Z            2
_cell_length_a                   10.607(3)
_cell_length_b                   11.308(5)
_cell_length_c                   17.699(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_max      10
_cell_measurement_theta_min      5
_cell_volume                     1891.6(11)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       2\q-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9540
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_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        2
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            orange-red
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_exptl_crystal_density_meas      1.39
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.16
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_refine_ls_goodness_of_fit_obs   2.28
_refine_ls_hydrogen_treatment    riding
_refine_ls_number_parameters     477
_refine_ls_R_factor_all          0.1840
_refine_ls_R_factor_obs          0.0938
_refine_ls_shift/esd_max         0.64
_refine_ls_shift/esd_mean        0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(F) + 0.00049F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1283
_refine_ls_wR_factor_obs         0.0984
_reflns_number_observed          4610
_reflns_number_total             9429
_reflns_observed_criterion       F>5sigma(F)
_cod_data_source_file            mu0320.cif
_cod_data_source_block           rumoce
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F) + 0.00049F^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) +
0.00049F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1891.6(10)
_cod_database_code               2101922