Synthesis, X-ray structure and molecular modelling analysis of cobalt(ii), nickel(ii), zinc(ii) and cadmium(ii) complexes of the widely used anti-inflammatory drug meloxicam
Defazio, Sandra; Cini, Renzo; Journal of the Chemical Society, Dalton Transactions  (2002) 1888–; doi:10.1039/b107594m

data_7702710
_publ_section_title
;
 Synthesis, X-ray structure and molecular modelling analysis of
 cobalt(ii), nickel(ii), zinc(ii) and cadmium(ii) complexes of the widely
 used anti-inflammatory drug meloxicam
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1888
_journal_paper_doi               10.1039/b107594m
_journal_year                    2002
_chemical_formula_moiety         'C32 H36 Cd N6 O10 S6'
_chemical_formula_sum            'C32 H36 Cd N6 O10 S6'
_chemical_formula_weight         969.43
_chemical_name_systematic
; 
trans-bis(O15,N1'-(4-Hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-
2H-1,2-benzothiazine-3-carbox-amide 1,1-Dioxide)-trans-
bis(O-dimethylsolfoxide)cadmiun(II)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclin
_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                78.72(1)
_cell_angle_beta                 86.35(1)
_cell_angle_gamma                82.56(2)
_cell_formula_units_Z            1
_cell_length_a                   7.978(1)
_cell_length_b                   9.413(4)
_cell_length_c                   13.766(1)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      11
_cell_volume                     1004.5(5)
_computing_cell_refinement       Scans,Siemens
_computing_data_collection       Scans,Siemens
_computing_data_reduction        Scans,Siemens
_computing_molecular_graphics
'ORTEP-3 (Johnson&Burnett; L.J. Ferrugia, Glasgow, 1998)'
_computing_publication_material  'CIFTAB(sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       Omega
_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  0.0088
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3802
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.2699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                3237
_reflns_number_total             3528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107594m.txt
_cod_data_source_block           v32cbcen
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.2699P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.2699P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702710