#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:50:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179542 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/11/4501198.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_4501198
loop_
_publ_author_name
'Kar, Paramita'
'Biswas, Rituparna'
'Ida, Yumi'
'Ishida, Takayuki'
'Ghosh, Ashutosh'
_publ_section_title
;
 A Unique Example of Structural Diversity Tuned by Apparently
 Innocento-,m-, andp-Nitro Substituents of Benzoate in Their Complexes of
 Mn(II) with 4,4′-Bipyridine: 1D Ladder, 2D Sheet, and 3D Framework
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5305
_journal_paper_doi               10.1021/cg2008649
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C24 H16 Mn N4 O8'
_chemical_formula_sum            'C24 H16 Mn N4 O8'
_chemical_formula_weight         543.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.269(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.359(3)
_cell_length_b                   23.502(5)
_cell_length_c                   7.3675(15)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      1.73
_cell_volume                     2294.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8258
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_correction_T_min  0.9450
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelopiped
_exptl_crystal_F_000             1108.0
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0388
_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)+(0.0413P)²+2.9627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                1803
_reflns_number_total             2180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2008649_si_002.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 /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4501198
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.5000 0.06287(2) 0.7500 0.03313(18) Uani 1 2 d S
O4 O 0.59508(13) 0.07656(7) 1.0125(2) 0.0417(5) Uani 1 1 d .
O3 O 0.39178(14) 0.00358(8) 0.8252(3) 0.0521(5) Uani 1 1 d .
N1 N 0.40018(16) 0.13694(9) 0.8589(3) 0.0393(5) Uani 1 1 d .
O2 O 1.06862(16) 0.08753(12) 1.5987(3) 0.0753(7) Uani 1 1 d .
O1 O 1.02523(18) 0.17361(12) 1.5328(4) 0.0878(9) Uani 1 1 d .
N2 N 1.00933(19) 0.12263(13) 1.5271(4) 0.0584(7) Uani 1 1 d .
C7 C 0.76856(19) 0.12023(11) 1.2143(4) 0.0406(6) Uani 1 1 d .
H7 H 0.7306 0.1444 1.1327 0.049 Uiso 1 1 calc R
C6 C 0.73437(18) 0.06558(11) 1.2399(3) 0.0338(6) Uani 1 1 d .
C12 C 0.63670(18) 0.04432(11) 1.1343(3) 0.0341(6) Uani 1 1 d .
C5 C 0.28157(18) 0.22659(10) 0.9703(3) 0.0354(6) Uani 1 1 d .
C2 C 0.3050(2) 0.14476(13) 0.7867(4) 0.0486(7) Uani 1 1 d .
H2 H 0.2774 0.1194 0.6971 0.058 Uiso 1 1 calc R
C1 C 0.2448(2) 0.18805(12) 0.8361(4) 0.0460(7) Uani 1 1 d .
H1 H 0.1789 0.1915 0.7790 0.055 Uiso 1 1 calc R
C4 C 0.3799(2) 0.21767(12) 1.0484(4) 0.0493(7) Uani 1 1 d .
H4 H 0.4087 0.2415 1.1414 0.059 Uiso 1 1 calc R
C10 C 0.8822(2) 0.04821(13) 1.4555(4) 0.0495(7) Uani 1 1 d .
H10 H 0.9209 0.0242 1.5366 0.059 Uiso 1 1 calc R
C11 C 0.7920(2) 0.02989(12) 1.3620(4) 0.0451(7) Uani 1 1 d .
H11 H 0.7695 -0.0068 1.3810 0.054 Uiso 1 1 calc R
C9 C 0.91351(19) 0.10231(13) 1.4264(4) 0.0443(7) Uani 1 1 d .
C8 C 0.8583(2) 0.13925(12) 1.3082(4) 0.0464(7) Uani 1 1 d .
H8 H 0.8809 0.1761 1.2920 0.056 Uiso 1 1 calc R
C3 C 0.4354(2) 0.17375(12) 0.9893(4) 0.0513(8) Uani 1 1 d .
H3 H 0.5017 0.1694 1.0435 0.062 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
O3 Mn1 O3 98.33(12) . 2_656
O3 Mn1 O4 101.68(8) . .
O3 Mn1 O4 89.37(7) 2_656 .
O3 Mn1 O4 89.37(7) . 2_656
O3 Mn1 O4 101.68(8) 2_656 2_656
O4 Mn1 O4 163.17(9) . 2_656
O3 Mn1 N1 171.21(7) . 2_656
O3 Mn1 N1 87.90(8) 2_656 2_656
O4 Mn1 N1 84.49(7) . 2_656
O4 Mn1 N1 83.28(7) 2_656 2_656
O3 Mn1 N1 87.90(8) . .
O3 Mn1 N1 171.21(7) 2_656 .
O4 Mn1 N1 83.28(7) . .
O4 Mn1 N1 84.49(7) 2_656 .
N1 Mn1 N1 86.62(11) 2_656 .
C12 O4 Mn1 134.25(16) . .
C12 O3 Mn1 153.81(19) 5_657 .
C2 N1 C3 115.6(2) . .
C2 N1 Mn1 120.84(17) . .
C3 N1 Mn1 123.54(17) . .
O2 N2 O1 123.4(3) . .
O2 N2 C9 118.3(3) . .
O1 N2 C9 118.2(3) . .
C8 C7 C6 120.8(3) . .
C7 C6 C11 118.9(2) . .
C7 C6 C12 120.9(2) . .
C11 C6 C12 120.2(2) . .
O3 C12 O4 127.0(2) 5_657 .
O3 C12 C6 116.5(2) 5_657 .
O4 C12 C6 116.4(2) . .
C4 C5 C1 115.5(2) . .
C4 C5 C5 122.4(3) . 7_557
C1 C5 C5 122.1(3) . 7_557
N1 C2 C1 124.0(2) . .
C2 C1 C5 120.5(2) . .
C3 C4 C5 120.3(2) . .
C9 C10 C11 118.6(3) . .
C10 C11 C6 120.8(3) . .
C10 C9 C8 122.5(2) . .
C10 C9 N2 119.1(3) . .
C8 C9 N2 118.4(3) . .
C9 C8 C7 118.4(3) . .
N1 C3 C4 124.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.1310(19) .
Mn1 O3 2.1310(19) 2_656
Mn1 O4 2.1988(17) .
Mn1 O4 2.1988(17) 2_656
Mn1 N1 2.392(2) 2_656
Mn1 N1 2.392(2) .
O4 C12 1.250(3) .
O3 C12 1.237(3) 5_657
N1 C2 1.328(3) .
N1 C3 1.334(3) .
O2 N2 1.217(3) .
O1 N2 1.217(4) .
N2 C9 1.475(3) .
C7 C8 1.381(4) .
C7 C6 1.384(4) .
C6 C11 1.390(4) .
C6 C12 1.517(3) .
C12 O3 1.237(3) 5_657
C5 C4 1.382(4) .
C5 C1 1.384(3) .
C5 C5 1.485(5) 7_557
C2 C1 1.374(4) .
C4 C3 1.373(4) .
C10 C9 1.364(4) .
C10 C11 1.379(4) .
C9 C8 1.376(4) .
