Three-Dimensional Metal−Organic Network Architecture with Large π-Conjugated Indolocarbazole Derivative: Synthesis, Supramolecular Structure, and Highly Enhanced Fluorescence
Liu, Hui-Jun; Tao, Xu-Tang; Yang, Jia-Xiang; Yan, Yun-Xing; Ren, Yan; Zhao, Hua-Ping; Xin, Qian; Yu, Wen-Tao; Jiang, Min-Hua; Crystal Growth & Design 8 (2008) 259–; doi:10.1021/cg070276j

data_4503092
_publ_section_title
;
 Three-Dimensional Metal&#x2212;Organic Network Architecture with Large
 \p-Conjugated Indolocarbazole Derivative: Synthesis, Supramolecular
 Structure, and Highly Enhanced Fluorescence
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              259
_journal_paper_doi               10.1021/cg070276j
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         C48H52N4,Cd(SCN)2
_chemical_formula_sum            'C50 H54 Cd N6 S2'
_chemical_formula_weight         915.51
_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                 91.1640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.4021(2)
_cell_length_b                   32.4814(6)
_cell_length_c                   26.1045(6)
_cell_measurement_reflns_used    6428
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.10
_cell_measurement_theta_min      2.48
_cell_volume                     9666.0(3)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'WINGX (Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare,1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type
'Bruker APEX2 CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.1050
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            38352
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.8836
_exptl_absorpt_correction_T_min  0.8414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.713
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         13279
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      7.448
_refine_ls_R_factor_all          0.2051
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2735
_refine_ls_wR_factor_ref         0.3395
_reflns_number_gt                5290
_reflns_number_total             13279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070276j-file003.cif
_cod_data_source_block           liuhuijun06
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4503092