Design, crystal structures and enhanced frequency-upconverted lasing efficiencies of a new series of dyes from hybrid of inorganic polymers and organic chromophores
Hao, Fuying; Zhang, Xuanjun; Tian, Yupeng; Zhou, Hongping; Li, Lin; Wu, Jieying; Zhang, Shengyi; Yang, Jiaxiang; Jin, Baokang; Tao, Xutang; Zhou, Guangyong; Jiang, Minhua; Journal of Materials Chemistry 19 (2009) 9163–; doi:10.1039/b914656c

data_7215642
_publ_section_title
;
 Design, crystal structures and enhanced frequency-upconverted lasing
 efficiencies of a new series of dyes from hybrid of inorganic polymers
 and organic chromophores
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              9163
_journal_paper_doi               10.1039/b914656c
_journal_volume                  19
_journal_year                    2009
_chemical_formula_sum            'C23 H27 Cd N5 S3'
_chemical_formula_weight         582.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.287(3)
_cell_length_b                   10.751(2)
_cell_length_c                   34.037(7)
_cell_measurement_reflns_used    678
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.2
_cell_measurement_theta_min      0.1
_cell_volume                     5228.1(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            32634
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        multiscan
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  0.8108
_exptl_absorpt_correction_T_min  0.6105
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   sadads
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       0.0029(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         6562
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+3.7282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                4554
_reflns_number_total             6562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914656c.txt
_cod_data_source_block           3-SCN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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_cell_volume        5228.2(18)
_cod_original_sg_symbol_H-M      'Pbca '
_cod_database_code               7215642