#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:05:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179092 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/54/4305425.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_4305425
loop_
_publ_author_name
'Junhua Jia'
'Alexander J. Blake'
'Neil R. Champness'
'Peter Hubberstey'
'Claire Wilson'
'Martin Schröder'
_publ_section_title
;
Multi-Dimensional Transition-Metal Coordination Polymers of
4,4'-Bipyridine-N,N'-dioxide: 1D Chains and 2D Sheets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8652
_journal_page_last               8664
_journal_paper_doi               10.1021/ic800422g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'Mn C30 H24 N6 O6, 2(Cl O4)'
_chemical_formula_sum            'C30 H24 Cl2 Mn N6 O14'
_chemical_formula_weight         818.39
_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           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.970(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4318(12)
_cell_length_b                   12.403(2)
_cell_length_c                   15.087(2)
_cell_measurement_reflns_used    2613
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     1554.0(4)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9029
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS v2.03'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0409P)²+0.9564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                2776
_reflns_number_total             3545
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic800422g-file001_03.cif
_cod_data_source_block           compound_3_mnbpoc
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1554.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4305425
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 1.5000 1.0000 0.5000 0.01760(12) Uani 1 2 d S . .
C1 C 1.1156(3) 0.87085(16) 0.45354(14) 0.0211(4) Uani 1 1 d . . .
H1A H 1.1953 0.8414 0.4994 0.025 Uiso 1 1 calc R . .
C2 C 0.9927(2) 0.80644(16) 0.41028(14) 0.0204(4) Uani 1 1 d . . .
H2A H 0.9894 0.7324 0.4261 0.024 Uiso 1 1 calc R . .
C3 C 0.8731(2) 0.84833(16) 0.34356(13) 0.0195(4) Uani 1 1 d . . .
C4 C 0.8795(3) 0.95939(17) 0.32760(14) 0.0220(4) Uani 1 1 d . . .
H4A H 0.7961 0.9925 0.2861 0.026 Uiso 1 1 calc R . .
C5 C 1.0043(3) 1.02102(16) 0.37087(14) 0.0221(4) Uani 1 1 d . . .
H5A H 1.0074 1.0960 0.3586 0.026 Uiso 1 1 calc R . .
C6 C 0.5054(3) 0.76216(17) 0.18062(14) 0.0223(4) Uani 1 1 d . . .
H6A H 0.4101 0.7935 0.1479 0.027 Uiso 1 1 calc R . .
C7 C 0.6093(2) 0.82433(16) 0.23968(14) 0.0207(4) Uani 1 1 d . . .
H7A H 0.5851 0.8982 0.2474 0.025 Uiso 1 1 calc R . .
C8 C 0.7501(2) 0.78009(16) 0.28845(13) 0.0200(4) Uani 1 1 d . . .
C9 C 0.7734(3) 0.66937(17) 0.27849(14) 0.0224(4) Uani 1 1 d . . .
H9A H 0.8642 0.6352 0.3133 0.027 Uiso 1 1 calc R . .
C10 C 0.6662(3) 0.60928(17) 0.21883(14) 0.0239(4) Uani 1 1 d . . .
H10A H 0.6833 0.5341 0.2130 0.029 Uiso 1 1 calc R . .
C11 C 1.3679(3) 0.69951(16) 0.39010(14) 0.0221(4) Uani 1 1 d . . .
H11A H 1.2820 0.7241 0.3454 0.026 Uiso 1 1 calc R . .
C12 C 1.3716(3) 0.59395(16) 0.41809(14) 0.0222(4) Uani 1 1 d . . .
H12A H 1.2865 0.5466 0.3938 0.027 Uiso 1 1 calc R . .
C13 C 1.4995(2) 0.55541(16) 0.48201(13) 0.0191(4) Uani 1 1 d . . .
C14 C 1.6253(2) 0.62692(16) 0.51073(14) 0.0204(4) Uani 1 1 d . . .
H14A H 1.7185 0.6023 0.5502 0.025 Uiso 1 1 calc R . .
C15 C 1.6165(2) 0.73251(16) 0.48286(14) 0.0214(4) Uani 1 1 d . . .
H15A H 1.7028 0.7805 0.5037 0.026 Uiso 1 1 calc R . .
N1 N 1.1227(2) 0.97566(14) 0.43074(12) 0.0203(4) Uani 1 1 d . . .
N2 N 0.5371(2) 0.65700(14) 0.16856(12) 0.0214(4) Uani 1 1 d . . .
N3 N 1.4857(2) 0.76852(13) 0.42588(11) 0.0192(4) Uani 1 1 d . . .
O1 O 1.24430(18) 1.03714(11) 0.46931(10) 0.0231(3) Uani 1 1 d . . .
O2 O 0.43821(18) 0.60124(12) 0.10732(10) 0.0264(3) Uani 1 1 d . . .
O3 O 1.47215(18) 0.87166(11) 0.40306(9) 0.0227(3) Uani 1 1 d . . .
Cl Cl 0.92582(6) 0.37348(4) 0.36293(3) 0.02276(13) Uani 1 1 d . . .
O1CL O 1.0370(2) 0.28480(13) 0.37666(14) 0.0431(5) Uani 1 1 d . . .
O2CL O 1.0168(2) 0.47219(13) 0.36784(12) 0.0346(4) Uani 1 1 d . . .
O3CL O 0.8251(2) 0.36457(15) 0.27595(11) 0.0384(4) Uani 1 1 d . . .
O4CL O 0.8277(2) 0.37131(16) 0.43147(12) 0.0433(5) 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'
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O3 Mn O3 180.000(1) . 3_876 ?
O3 Mn O1 88.59(6) . 3_876 ?
O3 Mn O1 91.41(6) 3_876 3_876 ?
O3 Mn O1 91.41(6) . . ?
O3 Mn O1 88.59(6) 3_876 . ?
O1 Mn O1 180.0 3_876 . ?
O3 Mn O2 93.83(6) . 4_676 ?
O3 Mn O2 86.17(6) 3_876 4_676 ?
O1 Mn O2 94.32(6) 3_876 4_676 ?
O1 Mn O2 85.68(6) . 4_676 ?
O3 Mn O2 86.17(6) . 2_755 ?
O3 Mn O2 93.83(6) 3_876 2_755 ?
O1 Mn O2 85.68(6) 3_876 2_755 ?
O1 Mn O2 94.32(6) . 2_755 ?
O2 Mn O2 180.0 4_676 2_755 ?
N1 C1 C2 120.00(19) . . ?
C1 C2 C3 121.01(19) . . ?
C2 C3 C4 116.46(19) . . ?
C2 C3 C8 122.78(19) . . ?
C4 C3 C8 120.69(18) . . ?
C5 C4 C3 121.0(2) . . ?
N1 C5 C4 120.31(19) . . ?
N2 C6 C7 120.73(19) . . ?
C6 C7 C8 120.67(19) . . ?
C7 C8 C9 116.83(19) . . ?
C7 C8 C3 121.42(18) . . ?
C9 C8 C3 121.65(19) . . ?
C10 C9 C8 120.8(2) . . ?
N2 C10 C9 120.21(19) . . ?
N3 C11 C12 120.30(19) . . ?
C11 C12 C13 120.71(19) . . ?
C14 C13 C12 116.81(18) . . ?
C14 C13 C13 121.5(2) . 3_866 ?
C12 C13 C13 121.7(2) . 3_866 ?
C15 C14 C13 120.94(19) . . ?
N3 C15 C14 120.29(19) . . ?
O1 N1 C5 118.67(17) . . ?
O1 N1 C1 120.41(17) . . ?
C5 N1 C1 120.88(18) . . ?
O2 N2 C6 118.84(17) . . ?
O2 N2 C10 120.71(17) . . ?
C6 N2 C10 120.44(18) . . ?
O3 N3 C11 118.94(17) . . ?
O3 N3 C15 120.55(17) . . ?
C11 N3 C15 120.51(17) . . ?
N1 O1 Mn 129.30(12) . . ?
N2 O2 Mn 127.94(12) . 2_745 ?
N3 O3 Mn 123.00(11) . . ?
O4CL Cl O1CL 109.00(12) . . ?
O4CL Cl O3CL 109.51(11) . . ?
O1CL Cl O3CL 109.88(12) . . ?
O4CL Cl O2CL 110.38(11) . . ?
O1CL Cl O2CL 108.35(10) . . ?
O3CL Cl O2CL 109.72(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn O3 2.1469(14) . ?
Mn O1 2.1747(15) . ?
Mn O2 2.1821(15) 4_676 ?
C1 N1 1.349(3) . ?
C1 C2 1.380(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.401(3) . ?
C3 C8 1.478(3) . ?
C4 C5 1.371(3) . ?
C5 N1 1.348(3) . ?
C6 N2 1.350(3) . ?
C6 C7 1.373(3) . ?
C7 C8 1.397(3) . ?
C8 C9 1.399(3) . ?
C9 C10 1.379(3) . ?
C10 N2 1.351(3) . ?
C11 N3 1.351(3) . ?
C11 C12 1.374(3) . ?
C12 C13 1.401(3) . ?
C13 C14 1.393(3) . ?
C13 C13 1.477(4) 3_866 ?
C14 C15 1.374(3) . ?
C15 N3 1.352(3) . ?
N1 O1 1.329(2) . ?
N2 O2 1.327(2) . ?
N3 O3 1.325(2) . ?
Cl O4CL 1.4319(18) . ?
Cl O1CL 1.4369(18) . ?
Cl O3CL 1.4384(17) . ?
Cl O2CL 1.4400(16) . ?
