#------------------------------------------------------------------------------
#$Date: 2016-04-05 21:29:50 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181753 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/51/7055182.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_7055182
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            'C52 H36 Mn2 N8 O8'
_chemical_formula_weight         1010.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.70(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.614(9)
_cell_length_b                   8.737(7)
_cell_length_c                   12.750(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1090.8(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_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  0.1123
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10474
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.793
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.793
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0483
_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          0.1164
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                1219
_reflns_number_total             2032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj02193f2.cif
_cod_data_source_block           1
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7055182
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.5000 0.5000 0.0000 0.0287(3) Uani 1 2 d S
O1 O 0.2946(3) 0.4147(3) -0.0637(2) 0.0368(7) Uani 1 1 d .
O2 O 0.4666(3) 0.5479(3) 0.1516(2) 0.0347(7) Uani 1 1 d .
C1 C 0.2478(4) 0.4355(4) 0.1026(4) 0.0372(10) Uani 1 1 d .
H1 H 0.1824 0.4132 0.1322 0.045 Uiso 1 1 calc R
C2 C 0.3645(4) 0.5111(4) 0.1745(3) 0.0288(8) Uani 1 1 d .
C3 C 0.2182(4) 0.3894(4) -0.0100(3) 0.0319(9) Uani 1 1 d .
N11 N 0.4254(3) 0.7542(3) 0.4325(3) 0.0331(8) Uani 1 1 d .
C11 C 0.3700(4) 0.5567(4) 0.2891(3) 0.0305(9) Uani 1 1 d .
C12 C 0.4263(4) 0.6957(4) 0.3356(3) 0.0331(10) Uani 1 1 d .
H12 H 0.4680 0.7531 0.2966 0.040 Uiso 1 1 calc R
C13 C 0.3669(4) 0.6658(4) 0.4869(4) 0.0398(11) Uani 1 1 d .
H13 H 0.3625 0.7036 0.5536 0.048 Uiso 1 1 calc R
C14 C 0.3134(5) 0.5238(4) 0.4511(4) 0.0436(11) Uani 1 1 d .
H14 H 0.2772 0.4661 0.4941 0.052 Uiso 1 1 calc R
C15 C 0.3139(4) 0.4676(4) 0.3504(4) 0.0403(11) Uani 1 1 d .
H15 H 0.2774 0.3717 0.3239 0.048 Uiso 1 1 calc R
N21 N -0.0973(4) 0.1453(4) -0.0753(4) 0.0609(12) Uani 1 1 d .
C21 C 0.0894(4) 0.3056(4) -0.0736(4) 0.0326(10) Uani 1 1 d .
C22 C 0.0146(5) 0.2277(5) -0.0226(4) 0.0526(13) Uani 1 1 d .
H22 H 0.0457 0.2336 0.0562 0.063 Uiso 1 1 calc R
C23 C -0.1387(5) 0.1358(5) -0.1874(5) 0.0552(13) Uani 1 1 d .
H23 H -0.2162 0.0782 -0.2272 0.066 Uiso 1 1 calc R
C24 C -0.0723(5) 0.2070(5) -0.2473(4) 0.0537(13) Uani 1 1 d .
H24 H -0.1045 0.1970 -0.3259 0.064 Uiso 1 1 calc R
C25 C 0.0410(4) 0.2926(4) -0.1908(4) 0.0430(11) Uani 1 1 d .
H25 H 0.0859 0.3422 -0.2309 0.052 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'
Mn Mn 0.3368 0.7283 '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
O2 Mn1 O2 180.00(4) . 3_665
O2 Mn1 O1 84.93(11) . .
O2 Mn1 O1 95.07(11) 3_665 .
O2 Mn1 O1 95.07(11) . 3_665
O2 Mn1 O1 84.93(11) 3_665 3_665
O1 Mn1 O1 180.0 . 3_665
O2 Mn1 N11 89.86(11) . 2_645
O2 Mn1 N11 90.14(11) 3_665 2_645
O1 Mn1 N11 88.33(11) . 2_645
O1 Mn1 N11 91.67(11) 3_665 2_645
O2 Mn1 N11 90.14(11) . 4_575
O2 Mn1 N11 89.86(11) 3_665 4_575
O1 Mn1 N11 91.67(11) . 4_575
O1 Mn1 N11 88.33(11) 3_665 4_575
N11 Mn1 N11 180.0 2_645 4_575
C3 O1 Mn1 128.7(3) . .
C2 O2 Mn1 127.8(2) . .
C2 C1 C3 127.0(4) . .
C2 C1 H1 116.5 . .
C3 C1 H1 116.5 . .
O2 C2 C1 126.3(4) . .
O2 C2 C11 116.3(3) . .
C1 C2 C11 117.4(3) . .
O1 C3 C1 124.4(4) . .
O1 C3 C21 116.0(3) . .
C1 C3 C21 119.7(4) . .
C13 N11 C12 115.3(3) . .
C13 N11 Mn1 119.9(3) . 2_655
C12 N11 Mn1 124.6(2) . 2_655
C12 C11 C15 117.3(4) . .
C12 C11 C2 120.1(3) . .
C15 C11 C2 122.5(3) . .
N11 C12 C11 125.1(3) . .
N11 C12 H12 117.5 . .
C11 C12 H12 117.5 . .
N11 C13 C14 124.5(4) . .
N11 C13 H13 117.8 . .
C14 C13 H13 117.8 . .
C13 C14 C15 119.0(4) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C14 C15 C11 118.8(3) . .
C14 C15 H15 120.6 . .
C11 C15 H15 120.6 . .
C23 N21 C22 116.1(4) . .
C22 C21 C25 115.2(4) . .
C22 C21 C3 124.1(4) . .
C25 C21 C3 120.6(4) . .
N21 C22 C21 126.3(5) . .
N21 C22 H22 116.8 . .
C21 C22 H22 116.8 . .
N21 C23 C24 122.9(4) . .
N21 C23 H23 118.5 . .
C24 C23 H23 118.5 . .
C25 C24 C23 119.6(5) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 C21 119.9(4) . .
C24 C25 H25 120.0 . .
C21 C25 H25 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.137(3) .
Mn1 O2 2.137(3) 3_665
Mn1 O1 2.145(3) .
Mn1 O1 2.145(3) 3_665
Mn1 N11 2.335(3) 2_645
Mn1 N11 2.335(3) 4_575
O1 C3 1.267(4) .
O2 C2 1.267(4) .
C1 C2 1.391(6) .
C1 C3 1.405(5) .
C1 H1 0.9300 .
C2 C11 1.493(5) .
C3 C21 1.485(5) .
N11 C13 1.340(5) .
N11 C12 1.341(5) .
N11 Mn1 2.335(3) 2_655
C11 C12 1.382(5) .
C11 C15 1.390(5) .
C12 H12 0.9300 .
C13 C14 1.368(5) .
C13 H13 0.9300 .
C14 C15 1.377(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
N21 C23 1.326(6) .
N21 C22 1.328(5) .
C21 C22 1.383(6) .
C21 C25 1.385(6) .
C22 H22 0.9300 .
C23 C24 1.372(7) .
C23 H23 0.9300 .
C24 C25 1.363(6) .
C24 H24 0.9300 .
C25 H25 0.9300 .
