#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:28:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179665 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/18/4511852.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_4511852
loop_
_publ_author_name
'Nath, Jayanta K.'
'Mondal, Abhishake'
'Powell, Annie K.'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Structures, Magnetic Properties, and Photoluminescence of Dicarboxylate
 Coordination Polymers of Mn, Co, Ni, Cu
 HavingN-(4-Pyridylmethyl)-1,8-naphthalimide
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4735
_journal_paper_doi               10.1021/cg500882z
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C40 H28 Cu N4 O9'
_chemical_formula_weight         772.21
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.647(6)
_cell_angle_beta                 93.170(6)
_cell_angle_gamma                98.561(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8003(5)
_cell_length_b                   14.7244(10)
_cell_length_c                   16.5169(14)
_cell_measurement_reflns_used    3018
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.7008
_cell_measurement_theta_min      2.9032
_cell_volume                     2085.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.1129
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14874
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+11.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2399
_reflns_number_gt                4276
_reflns_number_total             7553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500882z_si_006.cif
_cod_data_source_block           Complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4511850--4511856.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511852
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
Cu1 Cu 0.86020(10) 0.42620(7) 0.03809(6) 0.0482(3) Uani 1 1 d .
O8 O 0.0875(5) 0.4505(4) 0.0426(3) 0.0493(14) Uani 1 1 d .
O5 O 0.6353(6) 0.4087(4) 0.0321(4) 0.0592(16) Uani 1 1 d .
O7 O 0.0919(6) 0.3374(5) 0.1150(4) 0.0711(18) Uani 1 1 d .
N2 N 0.7074(8) 0.6767(5) 0.4143(4) 0.0506(17) Uani 1 1 d .
N3 N 0.8400(7) 0.3246(5) -0.0593(4) 0.0514(17) Uani 1 1 d .
N1 N 0.8570(7) 0.5209(5) 0.1393(4) 0.0513(18) Uani 1 1 d .
O2 O 0.4825(8) 0.6707(5) 0.3393(4) 0.0744(19) Uani 1 1 d .
O1 O 0.9348(7) 0.6758(5) 0.4851(4) 0.087(2) Uani 1 1 d .
N4 N 0.6492(11) 0.1060(5) -0.3313(5) 0.074(2) Uani 1 1 d .
O6 O 0.6598(8) 0.3119(6) 0.1187(5) 0.109(3) Uani 1 1 d .
C18 C 0.5476(10) 0.6592(6) 0.4025(5) 0.053(2) Uani 1 1 d .
C24 C 0.7227(15) 0.0896(7) -0.2555(7) 0.099(4) Uani 1 1 d .
H24A H 0.8159 0.0641 -0.2678 0.119 Uiso 1 1 calc R
H24B H 0.6543 0.0431 -0.2334 0.119 Uiso 1 1 calc R
O4 O 0.4164(11) 0.0776(6) -0.2843(5) 0.118(3) Uani 1 1 d .
C40 C 0.1567(9) 0.3968(6) 0.0780(5) 0.047(2) Uani 1 1 d .
O3 O 0.8856(9) 0.1438(5) -0.3765(6) 0.109(3) Uani 1 1 d .
C13 C 0.5460(10) 0.6211(6) 0.5448(5) 0.052(2) Uani 1 1 d .
C39 C 0.3279(9) 0.4068(6) 0.0721(5) 0.050(2) Uani 1 1 d .
H39 H 0.3776 0.4611 0.0567 0.060 Uiso 1 1 calc R
C3 C 0.8156(10) 0.6467(6) 0.2774(5) 0.057(2) Uani 1 1 d .
C9 C 0.7866(13) 0.6377(8) 0.6262(6) 0.084(3) Uani 1 1 d .
H9 H 0.8935 0.6521 0.6322 0.100 Uiso 1 1 calc R
C31 C 0.5084(12) 0.1227(6) -0.4850(7) 0.066(3) Uani 1 1 d .
C38 C 0.4109(9) 0.3445(7) 0.0872(6) 0.061(2) Uani 1 1 d .
H38 H 0.3619 0.2907 0.1039 0.073 Uiso 1 1 calc R
C8 C 0.7089(10) 0.6406(6) 0.5532(5) 0.057(2) Uani 1 1 d .
C6 C 0.7924(11) 0.7188(6) 0.3507(5) 0.064(3) Uani 1 1 d .
H6A H 0.8923 0.7512 0.3751 0.077 Uiso 1 1 calc R
H6B H 0.7360 0.7643 0.3315 0.077 Uiso 1 1 calc R
C26 C 0.6716(12) 0.1411(6) -0.4714(7) 0.067(3) Uani 1 1 d .
C17 C 0.4640(10) 0.6280(6) 0.4714(5) 0.053(2) Uani 1 1 d .
C36 C 0.4894(14) 0.0922(7) -0.3415(8) 0.077(3) Uani 1 1 d .
C7 C 0.7940(11) 0.6645(6) 0.4833(6) 0.059(2) Uani 1 1 d .
C1 C 0.9311(9) 0.5233(6) 0.2107(5) 0.057(2) Uani 1 1 d .
H1 H 0.9992 0.4812 0.2145 0.068 Uiso 1 1 calc R
C2 C 0.9150(10) 0.5840(7) 0.2809(6) 0.067(3) Uani 1 1 d .
H2 H 0.9710 0.5822 0.3300 0.080 Uiso 1 1 calc R
C23 C 0.7661(10) 0.3321(6) -0.1284(5) 0.061(2) Uani 1 1 d .
H23 H 0.7381 0.3895 -0.1338 0.073 Uiso 1 1 calc R
C34 C 0.2602(14) 0.0782(7) -0.4386(9) 0.095(4) Uani 1 1 d .
H34 H 0.1989 0.0594 -0.3981 0.114 Uiso 1 1 calc R
C4 C 0.7399(14) 0.6461(8) 0.2024(6) 0.090(4) Uani 1 1 d .
H4 H 0.6723 0.6880 0.1968 0.108 Uiso 1 1 calc R
C16 C 0.3080(11) 0.6100(6) 0.4633(7) 0.070(3) Uani 1 1 d .
H16 H 0.2539 0.6143 0.4144 0.084 Uiso 1 1 calc R
C32 C 0.2770(19) 0.1114(9) -0.5732(10) 0.110(5) Uani 1 1 d .
H32 H 0.2282 0.1169 -0.6232 0.132 Uiso 1 1 calc R
C12 C 0.4647(13) 0.5965(6) 0.6119(6) 0.068(3) Uani 1 1 d .
C37 C 0.5812(10) 0.3541(7) 0.0792(6) 0.064(3) Uani 1 1 d .
C10 C 0.7049(18) 0.6130(9) 0.6926(7) 0.109(4) Uani 1 1 d .
H10 H 0.7583 0.6098 0.7420 0.131 Uiso 1 1 calc R
C30 C 0.4375(17) 0.1297(7) -0.5621(8) 0.084(3) Uani 1 1 d .
C21 C 0.7648(12) 0.1759(7) -0.1897(6) 0.068(3) Uani 1 1 d .
C5 C 0.7639(14) 0.5835(8) 0.1355(6) 0.093(4) Uani 1 1 d .
H5 H 0.7123 0.5851 0.0852 0.111 Uiso 1 1 calc R
C15 C 0.2299(12) 0.5847(7) 0.5304(8) 0.085(4) Uani 1 1 d .
H15 H 0.1228 0.5713 0.5253 0.102 Uiso 1 1 calc R
C25 C 0.7462(14) 0.1312(6) -0.3914(7) 0.075(3) Uani 1 1 d .
C27 C 0.7616(15) 0.1668(7) -0.5320(9) 0.096(4) Uani 1 1 d .
H27 H 0.8685 0.1790 -0.5229 0.116 Uiso 1 1 calc R
C22 C 0.7268(11) 0.2602(6) -0.1939(6) 0.069(3) Uani 1 1 d .
H22 H 0.6738 0.2704 -0.2412 0.083 Uiso 1 1 calc R
C35 C 0.4181(11) 0.0977(6) -0.4226(7) 0.070(3) Uani 1 1 d .
C14 C 0.3074(15) 0.5794(7) 0.6025(7) 0.084(3) Uani 1 1 d .
H14 H 0.2523 0.5638 0.6462 0.101 Uiso 1 1 calc R
C11 C 0.5478(16) 0.5939(8) 0.6849(7) 0.093(4) Uani 1 1 d .
H11 H 0.4955 0.5787 0.7296 0.112 Uiso 1 1 calc R
C19 C 0.8781(13) 0.2435(8) -0.0558(7) 0.090(4) Uani 1 1 d .
H19 H 0.9313 0.2355 -0.0078 0.108 Uiso 1 1 calc R
C28 C 0.689(2) 0.1743(9) -0.6075(9) 0.119(5) Uani 1 1 d .
H28 H 0.7488 0.1921 -0.6490 0.143 Uiso 1 1 calc R
C33 C 0.1919(17) 0.0860(9) -0.5136(12) 0.117(6) Uani 1 1 d .
H33 H 0.0851 0.0734 -0.5230 0.141 Uiso 1 1 calc R
O9 O 0.8907(12) 0.2713(10) 0.2308(7) 0.195(6) Uani 1 1 d .
C20 C 0.8455(15) 0.1681(7) -0.1183(7) 0.103(4) Uani 1 1 d .
H20 H 0.8782 0.1121 -0.1119 0.123 Uiso 1 1 calc R
C29 C 0.531(2) 0.1556(8) -0.6215(9) 0.112(5) Uani 1 1 d .
H29 H 0.4863 0.1607 -0.6726 0.134 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O5 Cu1 O8 176.9(3) . 1_655
O5 Cu1 N3 87.3(3) . .
O8 Cu1 N3 94.0(2) 1_655 .
O5 Cu1 N1 87.0(3) . .
O8 Cu1 N1 92.0(2) 1_655 .
N3 Cu1 N1 173.4(3) . .
O5 Cu1 O8 100.5(2) . 2_665
O8 Cu1 O8 76.6(2) 1_655 2_665
N3 Cu1 O8 94.0(2) . 2_665
N1 Cu1 O8 90.2(2) . 2_665
C40 O8 Cu1 116.1(5) . 1_455
C40 O8 Cu1 140.2(5) . 2_665
Cu1 O8 Cu1 103.4(2) 1_455 2_665
C37 O5 Cu1 111.8(6) . .
C7 N2 C18 125.6(7) . .
C7 N2 C6 116.9(7) . .
C18 N2 C6 117.4(8) . .
C19 N3 C23 115.1(8) . .
C19 N3 Cu1 123.4(7) . .
C23 N3 Cu1 120.7(6) . .
C1 N1 C5 116.2(8) . .
C1 N1 Cu1 126.1(6) . .
C5 N1 Cu1 117.5(6) . .
C36 N4 C25 124.3(10) . .
C36 N4 C24 118.8(10) . .
C25 N4 C24 116.8(10) . .
O2 C18 N2 120.6(8) . .
O2 C18 C17 122.9(9) . .
N2 C18 C17 116.4(8) . .
N4 C24 C21 114.6(8) . .
O7 C40 O8 123.9(7) . .
O7 C40 C39 119.8(8) . .
O8 C40 C39 116.3(7) . .
C17 C13 C8 120.8(8) . .
C17 C13 C12 119.6(9) . .
C8 C13 C12 119.6(9) . .
C38 C39 C40 124.2(8) . .
C2 C3 C4 116.9(8) . .
C2 C3 C6 123.4(9) . .
C4 C3 C6 119.7(9) . .
C8 C9 C10 120.0(11) . .
C35 C31 C30 119.9(11) . .
C35 C31 C26 120.4(10) . .
C30 C31 C26 119.7(11) . .
C39 C38 C37 123.8(9) . .
C9 C8 C13 120.0(9) . .
C9 C8 C7 120.1(9) . .
C13 C8 C7 119.8(8) . .
N2 C6 C3 112.7(7) . .
C27 C26 C31 120.9(11) . .
C27 C26 C25 119.4(11) . .
C31 C26 C25 119.7(10) . .
C16 C17 C13 121.0(9) . .
C16 C17 C18 119.0(9) . .
C13 C17 C18 120.0(8) . .
O4 C36 N4 119.3(13) . .
O4 C36 C35 123.2(12) . .
N4 C36 C35 117.5(10) . .
O1 C7 N2 120.2(9) . .
O1 C7 C8 122.9(9) . .
N2 C7 C8 116.8(8) . .
N1 C1 C2 124.5(8) . .
C3 C2 C1 119.1(9) . .
N3 C23 C22 124.2(9) . .
C33 C34 C35 120.9(14) . .
C3 C4 C5 120.1(10) . .
C17 C16 C15 118.4(10) . .
C33 C32 C30 121.4(15) . .
C14 C12 C11 122.9(10) . .
C14 C12 C13 118.4(10) . .
C11 C12 C13 118.6(10) . .
O6 C37 O5 123.7(8) . .
O6 C37 C38 119.9(9) . .
O5 C37 C38 116.4(8) . .
C11 C10 C9 120.3(11) . .
C29 C30 C32 124.0(15) . .
C29 C30 C31 117.9(13) . .
C32 C30 C31 118.1(13) . .
C22 C21 C20 115.6(9) . .
C22 C21 C24 125.9(9) . .
C20 C21 C24 118.4(9) . .
N1 C5 C4 123.2(10) . .
C14 C15 C16 121.4(10) . .
O3 C25 N4 119.9(12) . .
O3 C25 C26 123.0(11) . .
N4 C25 C26 117.1(10) . .
C26 C27 C28 118.6(13) . .
C21 C22 C23 120.5(9) . .
C34 C35 C31 118.8(12) . .
C34 C35 C36 120.5(11) . .
C31 C35 C36 120.7(10) . .
C15 C14 C12 121.2(10) . .
C10 C11 C12 121.4(11) . .
N3 C19 C20 124.7(10) . .
C29 C28 C27 120.9(14) . .
C32 C33 C34 120.8(15) . .
C21 C20 C19 119.8(10) . .
C28 C29 C30 122.0(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.952(5) .
Cu1 O8 1.974(5) 1_655
Cu1 N3 2.006(7) .
Cu1 N1 2.014(7) .
Cu1 O8 2.414(6) 2_665
O8 C40 1.258(9) .
O8 Cu1 1.974(5) 1_455
O8 Cu1 2.414(6) 2_665
O5 C37 1.264(10) .
O7 C40 1.231(9) .
N2 C7 1.386(11) .
N2 C18 1.389(10) .
N2 C6 1.480(10) .
N3 C19 1.295(11) .
N3 C23 1.310(10) .
N1 C1 1.310(10) .
N1 C5 1.327(11) .
O2 C18 1.209(10) .
O1 C7 1.223(10) .
N4 C36 1.388(13) .
N4 C25 1.400(13) .
N4 C24 1.446(13) .
O6 C37 1.220(10) .
C18 C17 1.483(11) .
C24 C21 1.528(13) .
O4 C36 1.199(12) .
C40 C39 1.502(10) .
O3 C25 1.219(12) .
C13 C17 1.400(11) .
C13 C8 1.414(11) .
C13 C12 1.415(11) .
C39 C38 1.299(11) .
C3 C2 1.369(12) .
C3 C4 1.371(13) .
C3 C6 1.531(11) .
C9 C8 1.361(12) .
C9 C10 1.407(15) .
C31 C35 1.395(13) .
C31 C30 1.412(14) .
C31 C26 1.420(13) .
C38 C37 1.499(11) .
C8 C7 1.469(12) .
C26 C27 1.373(14) .
C26 C25 1.480(14) .
C17 C16 1.354(11) .
C36 C35 1.465(15) .
C1 C2 1.381(11) .
C23 C22 1.384(11) .
C34 C33 1.375(18) .
C34 C35 1.379(14) .
C4 C5 1.376(12) .
C16 C15 1.404(14) .
C32 C33 1.332(19) .
C32 C30 1.395(17) .
C12 C14 1.366(14) .
C12 C11 1.384(14) .
C10 C11 1.364(16) .
C30 C29 1.376(17) .
C21 C22 1.343(12) .
C21 C20 1.372(13) .
C15 C14 1.358(15) .
C27 C28 1.395(18) .
C19 C20 1.382(13) .
C28 C29 1.378(19) .
