The synthesis and structure of a cadmium complex of dimorpholinodithioacetylacetonate and its use as single source precursor for CdS thin films or nanorods
Ramasamy, Karthik; Malik, Mohammad A.; O'Brien, Paul; Raftery, James; Dalton Transactions  (2009) 2196–2200; doi:10.1039/b816909h

data_7000785
_publ_section_title
;
 The synthesis and structure of a cadmium complex of
 dimorpholinodithioacetylacetonate and its use as single source
 precursor for CdS thin films or nanorods
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2196
_journal_page_last               2200
_journal_paper_doi               10.1039/b816909h
_journal_year                    2009
_chemical_formula_sum            'C11 H18 N2 O2 S2'
_chemical_formula_weight         274.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.890(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.701(4)
_cell_length_b                   5.1652(9)
_cell_length_c                   23.364(4)
_cell_measurement_reflns_used    913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.2605
_cell_measurement_theta_min      2.782
_cell_volume                     2587.4(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.948
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.1062
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7770
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3033
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                1655
_reflns_number_total             3033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816909h.txt
_cod_data_source_block           s2852m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2587.5(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7000785