#------------------------------------------------------------------------------
#$Date: 2016-04-05 21:29:50 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181753 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/51/7055185.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_7055185
loop_
_publ_author_name
'Banerjee, Kaustuv'
'Biradha, Kumar'
_publ_section_title
;
 Two-dimensional coordination polymers and metal--organic gels of
 symmetrical and unsymmetrical dipyridyl β-diketones: luminescence, dye
 absorption and mechanical properties
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1997
_journal_paper_doi               10.1039/C5NJ02193F
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C26 H18 Mn N4 O4'
_chemical_formula_weight         505.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-11 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.752(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.297(3)
_cell_length_b                   9.981(3)
_cell_length_c                   13.148(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1148.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.1698
_diffrn_reflns_av_sigmaI/netI    0.1234
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14234
_diffrn_reflns_theta_full        26.61
_diffrn_reflns_theta_max         26.61
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.034(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0699
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.2109
_reflns_number_gt                1246
_reflns_number_total             2350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj02193f2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055182--7055186.cif.
;
_cod_original_cell_volume        1148.2(5)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7055185
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Mn1 Mn 0.0000 0.0000 0.0000 0.0289(4) Uani 1 2 d S
O1 O 0.0310(5) 0.1171(4) 0.1360(3) 0.0594(12) Uani 1 1 d .
O2 O 0.0905(5) 0.1530(4) -0.0650(3) 0.0617(13) Uani 1 1 d .
C1 C 0.0917(7) 0.2343(6) 0.1531(5) 0.0508(16) Uani 1 1 d .
C2 C 0.1317(8) 0.3089(6) 0.0765(5) 0.0612(19) Uani 1 1 d .
H2 H 0.1652 0.3960 0.0963 0.073 Uiso 1 1 calc R
C3 C 0.1275(7) 0.2691(6) -0.0240(5) 0.0511(16) Uani 1 1 d .
N11 N 0.2760(6) 0.4132(5) 0.4172(4) 0.0611(15) Uani 1 1 d .
C11 C 0.1167(7) 0.2870(6) 0.2636(5) 0.0500(16) Uani 1 1 d .
C12 C 0.2426(8) 0.3684(7) 0.3142(5) 0.0619(19) Uani 1 1 d .
H12 H 0.3062 0.3930 0.2759 0.074 Uiso 1 1 calc R
C13 C 0.1796(8) 0.3799(7) 0.4698(5) 0.0628(19) Uani 1 1 d .
H13 H 0.1986 0.4127 0.5393 0.075 Uiso 1 1 calc R
C14 C 0.0537(8) 0.2989(7) 0.4248(5) 0.066(2) Uani 1 1 d .
H14 H -0.0102 0.2767 0.4635 0.079 Uiso 1 1 calc R
C15 C 0.0247(8) 0.2515(7) 0.3208(5) 0.0604(18) Uani 1 1 d .
H15 H -0.0582 0.1951 0.2898 0.072 Uiso 1 1 calc R
N21 N 0.2374(10) 0.5159(7) -0.2473(7) 0.109(3) Uani 1 1 d .
C21 C 0.2968(10) 0.5542(8) -0.1378(7) 0.085(3) Uani 1 1 d .
H21 H 0.3583 0.6297 -0.1161 0.102 Uiso 1 1 calc R
C22 C 0.2606(10) 0.4763(7) -0.0651(6) 0.077(2) Uani 1 1 d .
H22 H 0.2990 0.4976 0.0081 0.092 Uiso 1 1 calc R
C23 C 0.1667(7) 0.3654(6) -0.0992(5) 0.0525(17) Uani 1 1 d .
C24 C 0.1106(8) 0.3425(7) -0.2085(5) 0.0607(18) Uani 1 1 d .
H24 H 0.0450 0.2700 -0.2322 0.073 Uiso 1 1 calc R
C25 C 0.1414(7) 0.4137(6) -0.2824(5) 0.0486(16) Uani 1 1 d .
H25 H 0.0983 0.3939 -0.3556 0.058 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'
Mn Mn 0.3368 0.7283 '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
O2 Mn1 O2 180.0(3) 3 .
O2 Mn1 O1 89.01(17) 3 3
O2 Mn1 O1 90.99(17) . 3
O2 Mn1 O1 90.99(17) 3 .
O2 Mn1 O1 89.01(17) . .
O1 Mn1 O1 180.0(2) 3 .
O2 Mn1 N11 92.68(19) 3 4_565
O2 Mn1 N11 87.32(19) . 4_565
O1 Mn1 N11 87.84(18) 3 4_565
O1 Mn1 N11 92.16(18) . 4_565
O2 Mn1 N11 87.32(19) 3 2_545
O2 Mn1 N11 92.68(19) . 2_545
O1 Mn1 N11 92.16(18) 3 2_545
O1 Mn1 N11 87.84(18) . 2_545
N11 Mn1 N11 180.0(4) 4_565 2_545
C1 O1 Mn1 126.1(4) . .
C3 O2 Mn1 125.9(4) . .
O1 C1 C2 124.4(6) . .
O1 C1 C11 114.1(5) . .
C2 C1 C11 121.5(5) . .
C3 C2 C1 127.8(6) . .
O2 C3 C2 126.0(6) . .
O2 C3 C23 113.1(5) . .
C2 C3 C23 120.9(5) . .
C13 N11 C12 117.6(6) . .
C13 N11 Mn1 122.1(4) . 2
C12 N11 Mn1 119.2(4) . 2
C15 C11 C12 118.0(6) . .
C15 C11 C1 121.8(6) . .
C12 C11 C1 120.0(6) . .
N11 C12 C11 122.6(6) . .
N11 C13 C14 122.6(6) . .
C13 C14 C15 118.6(6) . .
C11 C15 C14 120.4(6) . .
C25 N21 C21 123.2(7) . .
C22 C21 N21 117.3(7) . .
C21 C22 C23 120.5(7) . .
C24 C23 C22 116.5(6) . .
C24 C23 C3 119.3(6) . .
C22 C23 C3 124.1(6) . .
C25 C24 C23 125.8(7) . .
C24 C25 N21 116.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.063(4) 3
Mn1 O2 2.063(4) .
Mn1 O1 2.073(4) 3
Mn1 O1 2.073(4) .
Mn1 N11 2.177(5) 4_565
Mn1 N11 2.177(5) 2_545
O1 C1 1.285(6) .
O2 C3 1.275(6) .
C1 C2 1.401(8) .
C1 C11 1.487(8) .
C2 C3 1.367(8) .
C3 C23 1.509(8) .
N11 C13 1.346(8) .
N11 C12 1.359(7) .
N11 Mn1 2.177(5) 2
C11 C15 1.364(8) .
C11 C12 1.395(8) .
C13 C14 1.380(9) .
C14 C15 1.384(8) .
N21 C25 1.331(10) .
N21 C21 1.409(11) .
C21 C22 1.360(10) .
C22 C23 1.387(9) .
C23 C24 1.371(8) .
C24 C25 1.311(8) .
