#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:56:40 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244457 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/89/7238902.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_7238902
loop_
_publ_author_name
'Li, Lei'
'Fu, Yan-Qing'
'Guo, Fang'
'Gao, Ji'
'Tong, Jian'
'Zhou, Zhong-Fu'
_publ_section_title
;
 Polymorphism and photoluminescence in a naphthalene-based ligand, and its
 supramolecular structures through second-sphere coordination with the
 [CoCl4]2− anion
;
_journal_issue                   29
_journal_name_full               'RSC Advances'
_journal_page_first              11594
_journal_paper_doi               10.1039/c3ra22748k
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C38 H34 N2'
_chemical_formula_weight         518.67
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                72.12(3)
_cell_angle_beta                 77.79(3)
_cell_angle_gamma                79.76(3)
_cell_formula_units_Z            1
_cell_length_a                   8.512(5)
_cell_length_b                   8.740(5)
_cell_length_c                   9.863(4)
_cell_measurement_reflns_used    2383
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.2
_cell_volume                     677.5(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7128
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.9840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0370
_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)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                1925
_reflns_number_total             3192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra22748k.txt
_cod_data_source_block           shelx_beta-113
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238902
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
N1 N 0.36508(12) 0.29631(11) 0.30610(9) 0.0152(2) Uani 1 1 d .
C1 C 0.31488(15) 0.13479(13) 0.37555(11) 0.0173(3) Uani 1 1 d .
H1A H 0.2669 0.1278 0.4776 0.021 Uiso 1 1 calc R
H1B H 0.4125 0.0541 0.3756 0.021 Uiso 1 1 calc R
C2 C 0.19452(14) 0.08907(14) 0.30647(11) 0.0157(3) Uani 1 1 d .
C3 C 0.12463(15) 0.19523(14) 0.19288(11) 0.0201(3) Uani 1 1 d .
H3 H 0.1570 0.3006 0.1513 0.024 Uiso 1 1 calc R
C4 C 0.00762(16) 0.14914(15) 0.13917(12) 0.0240(3) Uani 1 1 d .
H4 H -0.0403 0.2237 0.0620 0.029 Uiso 1 1 calc R
C5 C -0.03942(16) -0.00418(15) 0.19707(13) 0.0239(3) Uani 1 1 d .
H5 H -0.1189 -0.0356 0.1597 0.029 Uiso 1 1 calc R
C6 C 0.03007(16) -0.11121(15) 0.30963(12) 0.0227(3) Uani 1 1 d .
H6 H -0.0018 -0.2169 0.3501 0.027 Uiso 1 1 calc R
C7 C 0.14629(15) -0.06536(15) 0.36408(12) 0.0203(3) Uani 1 1 d .
H7 H 0.1935 -0.1401 0.4415 0.024 Uiso 1 1 calc R
C8 C 0.45611(15) 0.33689(14) 0.40026(11) 0.0181(3) Uani 1 1 d .
H8A H 0.5079 0.4357 0.3453 0.022 Uiso 1 1 calc R
H8B H 0.5432 0.2475 0.4269 0.022 Uiso 1 1 calc R
C9 C 0.35122(15) 0.36499(14) 0.53677(12) 0.0163(3) Uani 1 1 d .
C10 C 0.21587(15) 0.47988(15) 0.52968(12) 0.0216(3) Uani 1 1 d .
H10 H 0.1857 0.5366 0.4383 0.026 Uiso 1 1 calc R
C11 C 0.12395(16) 0.51370(15) 0.65263(12) 0.0251(3) Uani 1 1 d .
H11 H 0.0323 0.5938 0.6454 0.030 Uiso 1 1 calc R
C12 C 0.16586(16) 0.43047(15) 0.78671(12) 0.0234(3) Uani 1 1 d .
H12 H 0.1031 0.4535 0.8716 0.028 Uiso 1 1 calc R
C13 C 0.29867(16) 0.31435(15) 0.79646(12) 0.0220(3) Uani 1 1 d .
H13 H 0.3269 0.2561 0.8883 0.026 Uiso 1 1 calc R
C14 C 0.39139(15) 0.28237(14) 0.67202(11) 0.0193(3) Uani 1 1 d .
H14 H 0.4835 0.2029 0.6795 0.023 Uiso 1 1 calc R
C15 C 0.54990(15) 0.19835(14) 0.11227(12) 0.0186(3) Uani 1 1 d .
H15 H 0.5493 0.0898 0.1717 0.022 Uiso 1 1 calc R
C16 C 0.45717(14) 0.32091(14) 0.16198(11) 0.0154(3) Uani 1 1 d .
C17 C 0.45142(14) 0.48393(14) 0.07008(10) 0.0151(3) Uani 1 1 d .
C18 C 0.35134(15) 0.61456(14) 0.11319(12) 0.0183(3) Uani 1 1 d .
H18 H 0.2817 0.5941 0.2042 0.022 Uiso 1 1 calc R
C19 C 0.35390(15) 0.76932(14) 0.02552(11) 0.0198(3) Uani 1 1 d .
H19 H 0.2900 0.8561 0.0580 0.024 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C16 N1 C1 115.88(9) . .
C16 N1 C8 109.97(9) . .
C1 N1 C8 109.31(9) . .
N1 C1 C2 115.37(10) . .
N1 C1 H1A 108.4 . .
C2 C1 H1A 108.4 . .
N1 C1 H1B 108.4 . .
C2 C1 H1B 108.4 . .
H1A C1 H1B 107.5 . .
C3 C2 C7 118.41(12) . .
C3 C2 C1 123.27(11) . .
C7 C2 C1 118.26(11) . .
C2 C3 C4 120.64(12) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 120.50(12) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C6 C5 C4 119.35(12) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C5 C6 C7 120.32(12) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C6 C7 C2 120.77(12) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
N1 C8 C9 113.28(10) . .
N1 C8 H8A 108.9 . .
C9 C8 H8A 108.9 . .
N1 C8 H8B 108.9 . .
C9 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
C10 C9 C14 118.10(11) . .
C10 C9 C8 120.58(11) . .
C14 C9 C8 121.26(12) . .
C11 C10 C9 121.39(12) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C10 C11 C12 119.80(13) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C13 C12 C11 119.79(12) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 119.99(12) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C9 120.93(12) . .
C13 C14 H14 119.5 . .
C9 C14 H14 119.5 . .
C16 C15 C19 120.90(11) . 2_665
C16 C15 H15 119.6 . .
C19 C15 H15 119.6 2_665 .
C15 C16 C17 119.80(11) . .
C15 C16 N1 123.29(11) . .
C17 C16 N1 116.89(10) . .
C18 C17 C17 118.69(13) . 2_665
C18 C17 C16 122.27(10) . .
C17 C17 C16 119.04(13) 2_665 .
C19 C18 C17 120.76(11) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C18 C19 C15 120.68(12) . 2_665
C18 C19 H19 119.7 . .
C15 C19 H19 119.7 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C16 1.4429(14) .
N1 C1 1.4636(15) .
N1 C8 1.4808(14) .
C1 C2 1.5104(16) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.3847(17) .
C2 C7 1.3931(17) .
C3 C4 1.3899(17) .
C3 H3 0.9500 .
C4 C5 1.3808(17) .
C4 H4 0.9500 .
C5 C6 1.3788(17) .
C5 H5 0.9500 .
C6 C7 1.3877(17) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.5122(16) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.3857(18) .
C9 C14 1.3898(16) .
C10 C11 1.3807(16) .
C10 H10 0.9500 .
C11 C12 1.3864(17) .
C11 H11 0.9500 .
C12 C13 1.3768(18) .
C12 H12 0.9500 .
C13 C14 1.3891(16) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.3671(16) .
C15 C19 1.4046(16) 2_665
C15 H15 0.9500 .
C16 C17 1.4336(17) .
C17 C18 1.4174(17) .
C17 C17 1.426(2) 2_665
C18 C19 1.3646(17) .
C18 H18 0.9500 .
C19 C15 1.4046(16) 2_665
C19 H19 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C16 N1 C1 C2 -66.14(13) . .
C8 N1 C1 C2 168.95(9) . .
N1 C1 C2 C3 -5.21(16) . .
N1 C1 C2 C7 177.66(10) . .
C7 C2 C3 C4 0.84(17) . .
C1 C2 C3 C4 -176.28(11) . .
C2 C3 C4 C5 -0.82(18) . .
C3 C4 C5 C6 0.43(18) . .
C4 C5 C6 C7 -0.07(18) . .
C5 C6 C7 C2 0.11(18) . .
C3 C2 C7 C6 -0.49(17) . .
C1 C2 C7 C6 176.78(10) . .
C16 N1 C8 C9 162.12(10) . .
C1 N1 C8 C9 -69.60(12) . .
N1 C8 C9 C10 -55.99(15) . .
N1 C8 C9 C14 127.01(12) . .
C14 C9 C10 C11 0.82(18) . .
C8 C9 C10 C11 -176.27(10) . .
C9 C10 C11 C12 -0.69(19) . .
C10 C11 C12 C13 -0.15(19) . .
C11 C12 C13 C14 0.82(19) . .
C12 C13 C14 C9 -0.68(18) . .
C10 C9 C14 C13 -0.14(17) . .
C8 C9 C14 C13 176.94(10) . .
C19 C15 C16 C17 3.07(18) 2_665 .
C19 C15 C16 N1 -175.47(10) 2_665 .
C1 N1 C16 C15 -26.41(16) . .
C8 N1 C16 C15 98.16(13) . .
C1 N1 C16 C17 155.01(10) . .
C8 N1 C16 C17 -80.42(13) . .
C15 C16 C17 C18 176.83(11) . .
N1 C16 C17 C18 -4.53(17) . .
C15 C16 C17 C17 -2.7(2) . 2_665
N1 C16 C17 C17 175.98(12) . 2_665
C17 C17 C18 C19 -3.3(2) 2_665 .
C16 C17 C18 C19 177.19(11) . .
C17 C18 C19 C15 3.02(18) . 2_665
