Structure and properties of metal complexes of a pyridine based oxazolidinone synthesized by atmospheric CO2 fixation
Sarkar, Amrita; Bhattacharyya, Sudipta; Dey, Suman Kr; Karmakar, Subhendu; Mukherjee, Arindam; New Journal of Chemistry 38 (2014) 817–; doi:10.1039/c3nj00990d

data_7053866
_publ_section_title
;
 Structure and properties of metal complexes of a pyridine based
 oxazolidinone synthesized by atmospheric CO2 fixation
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              817
_journal_paper_doi               10.1039/c3nj00990d
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         '(C11 H16 Cl2 N2 O3 Pt S).0.5(H2O)'
_chemical_formula_sum            'C11 H17 Cl2 N2 O3.5 Pt S'
_chemical_formula_weight         531.32
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.093(4)
_cell_angle_beta                 94.263(4)
_cell_angle_gamma                96.436(4)
_cell_formula_units_Z            4
_cell_length_a                   8.1277(17)
_cell_length_b                   13.281(3)
_cell_length_c                   14.755(3)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.22
_cell_volume                     1564.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23983
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    9.455
_exptl_absorpt_correction_T_max  0.225
_exptl_absorpt_correction_T_min  0.024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; BRUKER; 2008'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1012.00
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.370
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.00056(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+2.8944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                6022
_reflns_number_total             6388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00990d.txt
_cod_data_source_block           trpp-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C11 H17 Cl2 N2 O3.50 Pt S'
_cod_database_code               7053866
_check_cif_alert_explanations
;
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) .......
Comment: O1S is a solvent water molecule in the lattice for which the H atoms
could not be located.

PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check
Comment: O1S is a solvent water molecule in the lattice for which the H atoms
could not be located. Due to the fact the calculated and reported Sum formula 
string differ.Also the asymmetric unit having two independent molecules of the
Pt complex and one water molecule.We reported the Z value as 4,not 2, with the
formula reported as(C11H16Cl2N2O3PtS).0.5(H2O).
;