Bis[2-(1,3-benzothiazol-2-yl)phenolato-<i>O</i>,<i>N</i>]chlorooxorhenium(V)‒dichloromethane (1/1.5)
Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Tung, Shu-Fang; Chattopadhyay, Pabitra; Lo, Jem-Mau; Chung, Chung-Sun; Acta Crystallographica Section C 55 (1999) 1802–1804; doi:10.1107/S0108270199010008

data_2009089
_publ_section_title
;Bis[2-(1,3-benzothiazol-2-yl)phenolato-<i>O</i>,<i>N</i>]chlorooxorhenium(V)--dichloromethane
 (1/1.5)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1802
_journal_page_last               1804
_journal_paper_doi               10.1107/S0108270199010008
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Re (C13 H8 NOS)2 Cl O], 1.5CH2 Cl2 '
_chemical_formula_moiety         'C27.5 H19 Cl4 N2 O3 Re1 S2'
_chemical_formula_sum            'C27.5 H19 Cl4 N2 O3 Re S2'
_chemical_formula_weight         817.57
_chemical_name_systematic
;
Chloro-bis(2-(2-hydroxyphenyl)benzothiazolato) oxorhenium (V). 1.5CH~2~Cl~2~
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.320(2)
_cell_length_b                   16.118(2)
_cell_length_c                   13.609(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      11.18
_cell_volume                     2911.7(7)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9084
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.719
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'olive green'
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'approximately equidimensional'
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.871
_refine_diff_density_min         -1.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0484P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                5456
_reflns_number_total             8455
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bk1478.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2911.5(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C27.5 H19 Cl4 N2 O3 Re1 S2'
_cod_database_code               2009089