Seeded Growth of CdS Nanoparticles within a Conducting Metallopolymer Matrix
Michelle L. Mejía; Kyriacos Agapiou; Xiaoping Yang; Bradley J. Holliday; Journal of the American Chemical Society 131 (2009) 18196–18197; doi:10.1021/ja906773g

data_4105497
_publ_section_title
;
 Seeded Growth of CdS Nanoparticles within a Conducting Metallopolymer
 Matrix
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18196
_journal_page_last               18197
_journal_paper_doi               10.1021/ja906773g
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C74 H62 Cd3 N4 O8 S8 , 2(C H2 Cl2)'
_chemical_formula_sum            'C76 H66 Cd3 Cl4 N4 O8 S8'
_chemical_formula_weight         1898.81
_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                62.46(3)
_cell_angle_beta                 78.78(2)
_cell_angle_gamma                82.10(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4519(19)
_cell_length_b                   14.714(3)
_cell_length_c                   15.772(3)
_cell_measurement_reflns_used    7461
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1904.9(8)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w-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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11858
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.8854
_exptl_absorpt_correction_T_min  0.8350
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Absorption correction given as Gaussian
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       Block
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0079(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+1.2517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                5195
_reflns_number_total             6680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja906773g_si_001.cif
_cod_data_source_block           Ky-14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1905.0(8)
_cod_database_code               4105497