#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000392.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000392
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm035379d
_journal_year                    2004
_chemical_formula_sum            'C44 H34 N4 Si'
_chemical_formula_weight         646.84
_chemical_name_common            lj28a
_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
_cell_angle_alpha                61.103(4)
_cell_angle_beta                 68.788(4)
_cell_angle_gamma                74.871(5)
_cell_formula_units_Z            2
_cell_length_a                   11.681(3)
_cell_length_b                   13.303(3)
_cell_length_c                   13.344(3)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1682.9(7)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.2980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12187
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.716
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.716
_refine_ls_R_factor_all          0.2172
_refine_ls_R_factor_gt           0.0604
_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/[σ²(Fo²)+(0.0179P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                2223
_reflns_number_total             7751
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_sg_symbol_H-M      P-1
_cod_database_code               4000392
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si -0.17439(8) 0.37843(8) 0.43882(8) 0.0474(3) Uani 1 1 d . . .
N1 N -0.0185(2) -0.0618(2) 0.2460(2) 0.0497(8) Uani 1 1 d . . .
N2 N 0.1403(3) -0.0085(2) 0.0590(2) 0.0577(8) Uani 1 1 d . . .
N3 N -0.4530(2) 0.8230(2) 0.6170(2) 0.0442(7) Uani 1 1 d . . .
N4 N -0.2680(2) 0.8265(2) 0.6559(2) 0.0525(8) Uani 1 1 d . . .
C1 C -0.2255(3) 0.2721(2) 0.5951(2) 0.0641(10) Uani 1 1 d . . .
H1A H -0.3091 0.2590 0.6131 0.096 Uiso 1 1 calc R . .
H1B H -0.2210 0.3011 0.6468 0.096 Uiso 1 1 calc R . .
H1C H -0.1730 0.2008 0.6069 0.096 Uiso 1 1 calc R . .
C2 C -0.0128(2) 0.4042(2) 0.4040(3) 0.0673(11) Uani 1 1 d . . .
H2A H 0.0399 0.3330 0.4156 0.101 Uiso 1 1 calc R . .
H2B H -0.0083 0.4331 0.4557 0.101 Uiso 1 1 calc R . .
H2C H 0.0137 0.4597 0.3226 0.101 Uiso 1 1 calc R . .
C3 C -0.1827(3) 0.3448(3) 0.3213(3) 0.0413(8) Uani 1 1 d . . .
C4 C -0.2790(2) 0.5153(2) 0.3930(3) 0.0431(9) Uani 1 1 d . . .
C5 C -0.2990(3) 0.5332(2) 0.2919(3) 0.0417(8) Uani 1 1 d . . .
C6 C -0.2429(3) 0.4383(3) 0.2503(3) 0.0449(9) Uani 1 1 d . . .
C7 C -0.1263(3) 0.2405(3) 0.3002(3) 0.0424(9) Uani 1 1 d . . .
C8 C -0.1347(3) 0.1330(3) 0.3941(3) 0.0514(10) Uani 1 1 d . . .
H8A H -0.1678 0.1269 0.4713 0.062 Uiso 1 1 calc R . .
C9 C -0.0955(3) 0.0327(3) 0.3777(3) 0.0526(10) Uani 1 1 d . . .
H9A H -0.1040 -0.0393 0.4429 0.063 Uiso 1 1 calc R . .
C10 C -0.0438(3) 0.0412(3) 0.2635(3) 0.0449(9) Uani 1 1 d . . .
C11 C -0.0237(3) 0.1475(3) 0.1691(3) 0.0463(9) Uani 1 1 d . . .
H11A H 0.0172 0.1528 0.0929 0.056 Uiso 1 1 calc R . .
C12 C -0.0640(3) 0.2470(2) 0.1864(3) 0.0504(9) Uani 1 1 d . . .
H12A H -0.0494 0.3186 0.1218 0.060 Uiso 1 1 calc R . .
C13 C -0.0837(3) -0.1569(3) 0.3192(3) 0.0600(10) Uani 1 1 d . . .
H13A H -0.1449 -0.1656 0.3899 0.072 Uiso 1 1 calc R . .
C14 C -0.0469(3) -0.2349(3) 0.2746(3) 0.0679(11) Uani 1 1 d . . .
H14A H -0.0774 -0.3057 0.3083 0.082 Uiso 1 1 calc R . .
C15 C 0.0471(3) -0.1895(3) 0.1664(3) 0.0532(10) Uani 1 1 d . . .
C16 C 0.1207(3) -0.2258(3) 0.0797(3) 0.0679(12) Uani 1 1 d . . .
H16A H 0.1161 -0.2977 0.0865 0.082 Uiso 1 1 calc R . .
C17 C 0.2001(3) -0.1524(3) -0.0159(3) 0.0717(12) Uani 1 1 d . . .
H17A H 0.2500 -0.1734 -0.0766 0.086 Uiso 1 1 calc R . .
C18 C 0.2072(3) -0.0461(3) -0.0235(3) 0.0710(11) Uani 1 1 d . . .
H18A H 0.2622 0.0018 -0.0904 0.085 Uiso 1 1 calc R . .
C19 C 0.0626(3) -0.0804(3) 0.1494(3) 0.0471(9) Uani 1 1 d . . .
C20 C -0.3300(3) 0.5923(2) 0.4546(3) 0.0419(8) Uani 1 1 d . . .
C21 C -0.2719(3) 0.5882(2) 0.5302(3) 0.0470(9) Uani 1 1 d . . .
H21A H -0.2043 0.5337 0.5453 0.056 Uiso 1 1 calc R . .
C22 C -0.3108(3) 0.6626(3) 0.5846(2) 0.0498(9) Uani 1 1 d . . .
H22A H -0.2684 0.6588 0.6335 0.060 Uiso 1 1 calc R . .
C23 C -0.4132(3) 0.7423(3) 0.5652(3) 0.0406(8) Uani 1 1 d . . .
C24 C -0.4766(3) 0.7431(3) 0.4970(3) 0.0534(10) Uani 1 1 d . . .
H24A H -0.5476 0.7940 0.4867 0.064 Uiso 1 1 calc R . .
C25 C -0.4368(3) 0.6690(3) 0.4427(3) 0.0566(10) Uani 1 1 d . . .
H25A H -0.4823 0.6704 0.3974 0.068 Uiso 1 1 calc R . .
C26 C -0.5709(3) 0.8829(3) 0.6303(3) 0.0556(10) Uani 1 1 d . . .
H26A H -0.6349 0.8738 0.6104 0.067 Uiso 1 1 calc R . .
C27 C -0.5784(3) 0.9562(3) 0.6763(3) 0.0587(10) Uani 1 1 d . . .
H27A H -0.6472 1.0060 0.6923 0.070 Uiso 1 1 calc R . .
C28 C -0.4631(3) 0.9436(3) 0.6958(3) 0.0496(9) Uani 1 1 d . . .
C29 C -0.4116(3) 0.9926(3) 0.7373(3) 0.0623(11) Uani 1 1 d . . .
H29A H -0.4575 1.0488 0.7628 0.075 Uiso 1 1 calc R . .
C30 C -0.2908(3) 0.9568(3) 0.7403(3) 0.0630(10) Uani 1 1 d . . .
H30A H -0.2544 0.9874 0.7697 0.076 Uiso 1 1 calc R . .
C31 C -0.2232(3) 0.8746(3) 0.6991(3) 0.0630(10) Uani 1 1 d . . .
H31A H -0.1417 0.8519 0.7020 0.076 Uiso 1 1 calc R . .
C32 C -0.3848(3) 0.8600(3) 0.6566(3) 0.0444(9) Uani 1 1 d . . .
C33 C -0.2604(3) 0.4569(3) 0.1372(3) 0.0441(9) Uani 1 1 d . . .
C34 C -0.3417(3) 0.3972(3) 0.1381(3) 0.0558(10) Uani 1 1 d . . .
H34A H -0.3840 0.3428 0.2102 0.067 Uiso 1 1 calc R . .
C35 C -0.3610(3) 0.4171(3) 0.0338(4) 0.0775(13) Uani 1 1 d . . .
H35A H -0.4164 0.3766 0.0358 0.093 Uiso 1 1 calc R . .
C36 C -0.2980(5) 0.4973(4) -0.0734(4) 0.0964(18) Uani 1 1 d . . .
H36A H -0.3100 0.5107 -0.1443 0.116 Uiso 1 1 calc R . .
C37 C -0.2189(4) 0.5562(3) -0.0749(4) 0.0916(16) Uani 1 1 d . . .
H37A H -0.1771 0.6109 -0.1472 0.110 Uiso 1 1 calc R . .
C38 C -0.1990(3) 0.5366(3) 0.0288(3) 0.0669(11) Uani 1 1 d . . .
H38A H -0.1435 0.5777 0.0257 0.080 Uiso 1 1 calc R . .
C39 C -0.3695(3) 0.6343(3) 0.2167(3) 0.0432(9) Uani 1 1 d . . .
C40 C -0.4827(3) 0.6236(3) 0.2130(3) 0.0510(9) Uani 1 1 d . . .
H40A H -0.5166 0.5538 0.2612 0.061 Uiso 1 1 calc R . .
C41 C -0.5452(3) 0.7152(4) 0.1389(3) 0.0648(11) Uani 1 1 d . . .
H41A H -0.6217 0.7068 0.1386 0.078 Uiso 1 1 calc R . .
C42 C -0.4973(4) 0.8175(4) 0.0663(3) 0.0766(13) Uani 1 1 d . . .
H42A H -0.5395 0.8788 0.0156 0.092 Uiso 1 1 calc R . .
C43 C -0.3848(4) 0.8288(3) 0.0690(3) 0.0732(12) Uani 1 1 d . . .
H43A H -0.3509 0.8985 0.0194 0.088 Uiso 1 1 calc R . .
C44 C -0.3214(3) 0.7386(3) 0.1439(3) 0.0588(10) Uani 1 1 d . . .
H44A H -0.2460 0.7482 0.1452 0.071 Uiso 1 1 calc R . .
