#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:28:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179665 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/18/4511853.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_4511853
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            'C42 H40 Co N4 O12'
_chemical_formula_weight         851.72
_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                107.552(9)
_cell_angle_beta                 100.654(7)
_cell_angle_gamma                97.990(7)
_cell_formula_units_Z            1
_cell_length_a                   5.5869(4)
_cell_length_b                   12.0319(13)
_cell_length_c                   14.5280(15)
_cell_measurement_reflns_used    2668
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.6303
_cell_measurement_theta_min      2.9565
_cell_volume                     895.09(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5661
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             439
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0561
_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)+(0.0100P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                2751
_reflns_number_total             3231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500882z_si_004.cif
_cod_data_source_block           Complex3
_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_cell_volume        895.09(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511853
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
Co1 Co 0.5000 0.5000 0.5000 0.02219(18) Uani 1 2 d S
O1 O 0.2433(6) 0.4292(3) -0.0481(3) 0.0667(10) Uani 1 1 d .
O2 O -0.1647(7) 0.0807(3) -0.0441(3) 0.0690(10) Uani 1 1 d .
O3 O 0.7505(4) 0.6386(2) 0.48539(18) 0.0286(6) Uani 1 1 d .
O4 O 0.5375(5) 0.7826(2) 0.5170(3) 0.0532(9) Uani 1 1 d .
O5 O 0.7510(5) 0.3854(2) 0.45945(19) 0.0286(6) Uani 1 1 d D
N1 N 0.3073(5) 0.4432(3) 0.3409(2) 0.0287(7) Uani 1 1 d .
N2 N 0.0511(6) 0.2543(3) -0.0414(2) 0.0403(8) Uani 1 1 d .
C1 C 0.3953(7) 0.3717(4) 0.2711(3) 0.0387(9) Uani 1 1 d .
H1 H 0.5416 0.3479 0.2915 0.046 Uiso 1 1 calc R
C2 C 0.2837(7) 0.3308(4) 0.1705(3) 0.0416(10) Uani 1 1 d .
H2 H 0.3547 0.2812 0.1257 0.050 Uiso 1 1 calc R
C3 C 0.0669(7) 0.3638(3) 0.1370(3) 0.0329(8) Uani 1 1 d .
C4 C -0.0249(7) 0.4388(4) 0.2084(3) 0.0403(10) Uani 1 1 d .
H4 H -0.1693 0.4649 0.1895 0.048 Uiso 1 1 calc R
C5 C 0.0970(7) 0.4752(4) 0.3076(3) 0.0370(9) Uani 1 1 d .
H5 H 0.0293 0.5248 0.3538 0.044 Uiso 1 1 calc R
C6 C -0.0764(8) 0.3216(4) 0.0293(3) 0.0481(11) Uani 1 1 d .
H6A H -0.2353 0.2718 0.0226 0.058 Uiso 1 1 calc R
H6B H -0.1103 0.3904 0.0117 0.058 Uiso 1 1 calc R
C7 C -0.0138(8) 0.1301(4) -0.0763(3) 0.0444(10) Uani 1 1 d .
C8 C 0.1096(8) 0.0662(4) -0.1508(3) 0.0411(10) Uani 1 1 d .
C9 C 0.0550(10) -0.0566(4) -0.1862(4) 0.0607(13) Uani 1 1 d .
H9 H -0.0631 -0.0985 -0.1647 0.073 Uiso 1 1 calc R
C10 C 0.1782(11) -0.1183(5) -0.2548(4) 0.0682(15) Uani 1 1 d .
H10 H 0.1407 -0.2012 -0.2786 0.082 Uiso 1 1 calc R
C11 C 0.3512(10) -0.0589(5) -0.2868(3) 0.0624(14) Uani 1 1 d .
H11 H 0.4324 -0.1016 -0.3316 0.075 Uiso 1 1 calc R
C12 C 0.4093(8) 0.0664(4) -0.2533(3) 0.0460(11) Uani 1 1 d .
C13 C 0.2839(7) 0.1298(4) -0.1843(3) 0.0375(9) Uani 1 1 d .
C14 C 0.5833(9) 0.1325(5) -0.2859(3) 0.0591(14) Uani 1 1 d .
H14 H 0.6661 0.0926 -0.3314 0.071 Uiso 1 1 calc R
C15 C 0.6322(9) 0.2533(5) -0.2520(4) 0.0612(14) Uani 1 1 d .
H15 H 0.7478 0.2951 -0.2746 0.073 Uiso 1 1 calc R
C16 C 0.5111(8) 0.3160(5) -0.1834(3) 0.0530(12) Uani 1 1 d .
H16 H 0.5475 0.3989 -0.1602 0.064 Uiso 1 1 calc R
C17 C 0.3389(7) 0.2552(4) -0.1505(3) 0.0388(9) Uani 1 1 d .
C18 C 0.2119(8) 0.3217(4) -0.0776(3) 0.0430(10) Uani 1 1 d .
C19 C 0.7191(6) 0.7440(3) 0.4931(3) 0.0274(8) Uani 1 1 d .
C20 C 0.9102(7) 0.8249(3) 0.4682(3) 0.0355(9) Uani 1 1 d .
H20A H 0.8811 0.8029 0.3965 0.043 Uiso 1 1 calc R
H20B H 1.0748 0.8132 0.4932 0.043 Uiso 1 1 calc R
C21 C 0.9026(7) 0.9593(4) 0.5131(3) 0.0420(10) Uani 1 1 d .
H21A H 0.7380 0.9711 0.4883 0.050 Uiso 1 1 calc R
H21B H 0.9327 0.9815 0.5849 0.050 Uiso 1 1 calc R
H5A H 0.901(4) 0.386(4) 0.479(3) 0.064(16) Uiso 1 1 d D
H5B H 0.667(8) 0.329(3) 0.470(4) 0.079(18) Uiso 1 1 d D
O6 O 0.476(3) 0.1165(13) 0.0516(10) 0.394(8) Uani 1 1 d .
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'
Co Co 0.3494 0.9721 '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'
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
O3 Co1 O3 180.0 2_666 .
O3 Co1 O5 88.14(9) 2_666 2_666
O3 Co1 O5 91.86(9) . 2_666
O3 Co1 O5 91.86(9) 2_666 .
O3 Co1 O5 88.14(9) . .
O5 Co1 O5 180.000(1) 2_666 .
O3 Co1 N1 91.21(10) 2_666 2_666
O3 Co1 N1 88.79(10) . 2_666
O5 Co1 N1 88.53(10) 2_666 2_666
O5 Co1 N1 91.47(10) . 2_666
O3 Co1 N1 88.79(10) 2_666 .
O3 Co1 N1 91.21(10) . .
O5 Co1 N1 91.47(10) 2_666 .
O5 Co1 N1 88.53(10) . .
N1 Co1 N1 179.999(1) 2_666 .
C19 O3 Co1 127.1(2) . .
Co1 O5 H5A 136(3) . .
Co1 O5 H5B 93(4) . .
H5A O5 H5B 108(5) . .
C1 N1 C5 115.5(3) . .
C1 N1 Co1 121.0(2) . .
C5 N1 Co1 123.6(2) . .
C7 N2 C18 124.4(3) . .
C7 N2 C6 119.0(4) . .
C18 N2 C6 116.2(4) . .
N1 C1 C2 124.4(4) . .
N1 C1 H1 117.8 . .
C2 C1 H1 117.8 . .
C3 C2 C1 119.7(4) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 116.5(3) . .
C2 C3 C6 124.5(3) . .
C4 C3 C6 119.1(3) . .
C5 C4 C3 120.3(4) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
N1 C5 C4 123.6(4) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
N2 C6 C3 114.6(3) . .
N2 C6 H6A 108.6 . .
C3 C6 H6A 108.6 . .
N2 C6 H6B 108.6 . .
C3 C6 H6B 108.6 . .
H6A C6 H6B 107.6 . .
O2 C7 N2 119.3(4) . .
O2 C7 C8 123.5(4) . .
N2 C7 C8 117.2(4) . .
C9 C8 C13 120.4(4) . .
C9 C8 C7 119.4(4) . .
C13 C8 C7 120.2(4) . .
C8 C9 C10 119.8(5) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
C11 C10 C9 121.0(5) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C12 120.9(5) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C11 C12 C14 123.2(5) . .
C11 C12 C13 118.6(5) . .
C14 C12 C13 118.2(4) . .
C8 C13 C17 121.4(4) . .
C8 C13 C12 119.4(4) . .
C17 C13 C12 119.3(4) . .
C15 C14 C12 121.1(5) . .
C15 C14 H14 119.4 . .
C12 C14 H14 119.4 . .
C14 C15 C16 120.9(5) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C17 C16 C15 119.9(5) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C13 120.6(4) . .
C16 C17 C18 119.8(4) . .
C13 C17 C18 119.5(4) . .
O1 C18 N2 119.9(4) . .
O1 C18 C17 123.1(5) . .
N2 C18 C17 117.0(4) . .
O4 C19 O3 123.8(3) . .
O4 C19 C20 118.0(3) . .
O3 C19 C20 118.2(3) . .
C19 C20 C21 112.7(3) . .
C19 C20 H20A 109.0 . .
C21 C20 H20A 109.0 . .
C19 C20 H20B 109.0 . .
C21 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
C21 C21 C20 112.3(4) 2_776 .
C21 C21 H21A 109.2 2_776 .
C20 C21 H21A 109.2 . .
C21 C21 H21B 109.2 2_776 .
C20 C21 H21B 109.2 . .
H21A C21 H21B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.112(2) 2_666
Co1 O3 2.112(2) .
Co1 O5 2.137(2) 2_666
Co1 O5 2.137(2) .
Co1 N1 2.212(3) 2_666
Co1 N1 2.212(3) .
O1 C18 1.210(5) .
O2 C7 1.207(5) .
O3 C19 1.279(4) .
O4 C19 1.237(4) .
O5 H5A 0.831(19) .
O5 H5B 0.84(2) .
N1 C1 1.336(5) .
N1 C5 1.339(5) .
N2 C7 1.396(5) .
N2 C18 1.403(6) .
N2 C6 1.465(5) .
C1 C2 1.382(5) .
C1 H1 0.9300 .
C2 C3 1.376(5) .
C2 H2 0.9300 .
C3 C4 1.384(5) .
C3 C6 1.514(5) .
C4 C5 1.380(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.469(6) .
C8 C9 1.379(6) .
C8 C13 1.401(6) .
C9 C10 1.403(7) .
C9 H9 0.9300 .
C10 C11 1.355(7) .
C10 H10 0.9300 .
C11 C12 1.406(7) .
C11 H11 0.9300 .
C12 C14 1.408(7) .
C12 C13 1.424(6) .
C13 C17 1.407(6) .
C14 C15 1.356(7) .
C14 H14 0.9300 .
C15 C16 1.399(7) .
C15 H15 0.9300 .
C16 C17 1.369(6) .
C16 H16 0.9300 .
C17 C18 1.480(6) .
C19 C20 1.510(5) .
C20 C21 1.561(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C21 1.540(7) 2_776
C21 H21A 0.9700 .
C21 H21B 0.9700 .
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
O3 Co1 O3 C19 -152(44) 2_666 .
O5 Co1 O3 C19 -4.7(3) 2_666 .
O5 Co1 O3 C19 175.3(3) . .
N1 Co1 O3 C19 -93.2(3) 2_666 .
N1 Co1 O3 C19 86.8(3) . .
O3 Co1 N1 C1 -96.9(3) 2_666 .
O3 Co1 N1 C1 83.1(3) . .
O5 Co1 N1 C1 175.0(3) 2_666 .
O5 Co1 N1 C1 -5.0(3) . .
N1 Co1 N1 C1 -3(15) 2_666 .
O3 Co1 N1 C5 82.2(3) 2_666 .
O3 Co1 N1 C5 -97.8(3) . .
O5 Co1 N1 C5 -5.9(3) 2_666 .
O5 Co1 N1 C5 174.1(3) . .
N1 Co1 N1 C5 176(15) 2_666 .
C5 N1 C1 C2 -0.2(6) . .
Co1 N1 C1 C2 178.9(3) . .
N1 C1 C2 C3 -0.1(7) . .
C1 C2 C3 C4 0.7(6) . .
C1 C2 C3 C6 -177.9(4) . .
C2 C3 C4 C5 -1.1(6) . .
C6 C3 C4 C5 177.6(4) . .
C1 N1 C5 C4 -0.2(6) . .
Co1 N1 C5 C4 -179.3(3) . .
C3 C4 C5 N1 0.9(7) . .
C7 N2 C6 C3 99.0(4) . .
C18 N2 C6 C3 -88.0(5) . .
C2 C3 C6 N2 -8.3(6) . .
C4 C3 C6 N2 173.1(4) . .
C18 N2 C7 O2 -175.9(4) . .
C6 N2 C7 O2 -3.4(6) . .
C18 N2 C7 C8 4.7(6) . .
C6 N2 C7 C8 177.1(3) . .
O2 C7 C8 C9 -0.6(7) . .
N2 C7 C8 C9 178.8(4) . .
O2 C7 C8 C13 -179.7(4) . .
N2 C7 C8 C13 -0.3(6) . .
C13 C8 C9 C10 1.3(7) . .
C7 C8 C9 C10 -177.9(4) . .
C8 C9 C10 C11 0.1(8) . .
C9 C10 C11 C12 -0.9(8) . .
C10 C11 C12 C14 -178.6(4) . .
C10 C11 C12 C13 0.4(7) . .
C9 C8 C13 C17 178.8(4) . .
C7 C8 C13 C17 -2.1(6) . .
C9 C8 C13 C12 -1.7(6) . .
C7 C8 C13 C12 177.4(3) . .
C11 C12 C13 C8 0.9(6) . .
C14 C12 C13 C8 179.9(4) . .
C11 C12 C13 C17 -179.6(4) . .
C14 C12 C13 C17 -0.6(6) . .
C11 C12 C14 C15 179.6(4) . .
C13 C12 C14 C15 0.5(6) . .
C12 C14 C15 C16 0.1(7) . .
C14 C15 C16 C17 -0.7(7) . .
C15 C16 C17 C13 0.6(6) . .
C15 C16 C17 C18 179.7(4) . .
C8 C13 C17 C16 179.5(4) . .
C12 C13 C17 C16 0.0(6) . .
C8 C13 C17 C18 0.4(6) . .
C12 C13 C17 C18 -179.1(3) . .
C7 N2 C18 O1 174.5(4) . .
C6 N2 C18 O1 1.9(5) . .
C7 N2 C18 C17 -6.3(5) . .
C6 N2 C18 C17 -178.9(3) . .
C16 C17 C18 O1 3.7(6) . .
C13 C17 C18 O1 -177.2(4) . .
C16 C17 C18 N2 -175.5(3) . .
C13 C17 C18 N2 3.6(5) . .
Co1 O3 C19 O4 4.8(5) . .
Co1 O3 C19 C20 -173.1(2) . .
O4 C19 C20 C21 21.2(5) . .
O3 C19 C20 C21 -160.8(3) . .
C19 C20 C21 C21 -179.8(4) . 2_776
