Structures and nonlinear optical properties of new symmetrical two-photon photopolymerization initiators
Yan, Yun-Xing; Tao, Xu-Tang; Sun, Yuan-Hong; Wang, Chuan-Kui; Xu, Gui-Bao; Yu, Wen-Tao; Zhao, Hua-Ping; Yang, Jia-Xiang; Yu, Xiao-Qiang; Wu, Yong-Zhong; Zhao, Xian; Jiang, Min-Hua; New Journal of Chemistry 29 (2005) 479–; doi:10.1039/b415354e

data_7050061
_publ_section_title
;
 Structures and nonlinear optical properties of new symmetrical
 two-photon photopolymerization initiators
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              479
_journal_paper_doi               10.1039/b415354e
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         'C48 H36 N2 O2'
_chemical_formula_sum            'C48 H36 N2 O2'
_chemical_formula_weight         672.79
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 97.797(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   8.777(5)
_cell_length_b                   21.279(5)
_cell_length_c                   9.934(5)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.12
_cell_measurement_theta_min      5.09
_cell_volume                     1838.2(15)
_computing_cell_refinement       XSCANS(Bruker,1996)
_computing_data_collection       XSCANS(Bruker,1996)
_computing_data_reduction        SHELXTL(Bruker,1997)
_computing_molecular_graphics    SHELXTL(Bruker,1997)
_computing_structure_refinement  SHELXTL(Bruker,1997)
_computing_structure_solution    SHELXTL(Bruker,1997)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.1025
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4161
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 3
_diffrn_standards_number         97
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   XSCANS(Bruker,1996)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(4)
_refine_ls_extinction_coef       0.0133(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         3936
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.0648
_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^)+(0.0602P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                1720
_reflns_number_total             3936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415354e.txt
_cod_data_source_block           0342
_cod_depositor_comments
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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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7050061