#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:36:29 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179588 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/53/4505338.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_4505338
loop_
_publ_author_name
'Ghosh, A. K.'
'Ghoshal, D.'
'Lu, T.-H.'
'Mostafa, G.'
'Chaudhuri, N. Ray'
_publ_section_title
;
 Novel Solid-State Molecular Self-Assemblies of Manganese (II) Constructed
 with Flexible Ligands:  Influences of π−π and
 C−H···π Interactions on Their Crystal
 Packing
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              851
_journal_paper_doi               10.1021/cg034238l
_journal_volume                  4
_journal_year                    2004
_chemical_formula_moiety         'C39 H42 Cl2 Mn N6, 2(H2 O)'
_chemical_formula_sum            'C312 H368 Cl16 Mn8 N48 O16'
_chemical_formula_weight         756.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.571(3)
_cell_length_b                   26.888(5)
_cell_length_c                   17.525(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     7808(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia,1997)'
_computing_publication_material  'Platon99 (Spek,1999)'
_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  0.1954
_diffrn_reflns_av_sigmaI/netI    0.2032
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24355
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          .13
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .09
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4838
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.2683
_refine_ls_R_factor_gt           0.0723
_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)+(0.0398P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                1421
_reflns_number_total             4838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034238lsi20031201_031219.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 'None' changed to
'none' 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      Ibca
_cod_database_code               4505338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1, -z+1'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z-1/2'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.42037(5) 0.0000 0.2500 0.0569(3) Uani 1 2 d S . .
Cl Cl 0.42325(7) 0.07001(4) 0.15254(6) 0.0701(4) Uani 1 1 d . . .
N1 N 0.3215(2) 0.04212(15) 0.31589(18) 0.0581(10) Uani 1 1 d . A .
N3 N 0.5161(2) 0.04074(12) 0.32148(19) 0.0576(10) Uani 1 1 d . . .
C1 C 0.3174(3) 0.0910(2) 0.3123(3) 0.0767(15) Uani 1 1 d . . .
H1 H 0.3571 0.1078 0.2850 0.092 Uiso 1 1 calc R . .
C2 C 0.2576(3) 0.11877(17) 0.3468(3) 0.0877(17) Uani 1 1 d . A .
H2 H 0.2576 0.1532 0.3419 0.105 Uiso 1 1 calc R . .
C3 C 0.1981(3) 0.0956(2) 0.3883(3) 0.0744(15) Uani 1 1 d D . .
C4 C 0.2027(3) 0.0446(2) 0.3920(3) 0.0828(16) Uani 1 1 d . A .
H4 H 0.1640 0.0270 0.4193 0.099 Uiso 1 1 calc R . .
C5 C 0.2638(3) 0.01944(17) 0.3558(3) 0.0706(14) Uani 1 1 d . . .
H5 H 0.2650 -0.0151 0.3593 0.085 Uiso 1 1 calc R A .
C14 C 0.5763(3) 0.06612(16) 0.2891(2) 0.0660(12) Uani 1 1 d . . .
H14 H 0.5801 0.0661 0.2362 0.079 Uiso 1 1 calc R . .
C15 C 0.6334(2) 0.09244(16) 0.3303(3) 0.0661(13) Uani 1 1 d . . .
H15 H 0.6739 0.1096 0.3048 0.079 Uiso 1 1 calc R . .
C16 C 0.6307(3) 0.09336(16) 0.4088(3) 0.0561(12) Uani 1 1 d . . .
C17 C 0.5685(3) 0.06687(15) 0.4425(2) 0.0611(12) Uani 1 1 d . . .
H17 H 0.5637 0.0662 0.4953 0.073 Uiso 1 1 calc R . .
C18 C 0.5135(2) 0.04140(15) 0.3977(2) 0.0613(12) Uani 1 1 d . . .
H18 H 0.4726 0.0238 0.4219 0.074 Uiso 1 1 calc R . .
C19 C 0.6905(3) 0.12280(15) 0.4557(2) 0.0723(14) Uani 1 1 d . . .
H19A H 0.6610 0.1435 0.4915 0.087 Uiso 1 1 calc R . .
H19B H 0.7204 0.1447 0.4220 0.087 Uiso 1 1 calc R . .
C20 C 0.7500 0.0909(2) 0.5000 0.0548(16) Uani 1 2 d S . .
H20A H 0.7207 0.0697 0.5352 0.066 Uiso 0.50 1 calc PR . .
H20B H 0.7793 0.0697 0.4648 0.066 Uiso 0.50 1 calc PR . .
O1W O 0.3524(3) 0.18849(16) 0.1341(3) 0.187(2) Uani 1 1 d . . .
C6 C 0.1348(8) 0.1217(5) 0.4403(7) 0.070(4) Uani 0.60 1 d PD A 1
H6A H 0.0835 0.1045 0.4366 0.084 Uiso 0.60 1 calc PR A 1
H6B H 0.1526 0.1203 0.4930 0.084 Uiso 0.60 1 calc PR A 1
C7 C 0.1245(7) 0.1762(4) 0.4157(9) 0.103(3) Uani 0.60 1 d PD A 1
H7A H 0.1068 0.1771 0.3629 0.123 Uiso 0.60 1 calc PR A 1
H7B H 0.1764 0.1928 0.4185 0.123 Uiso 0.60 1 calc PR A 1
C8 C 0.0629(10) 0.2047(5) 0.4656(9) 0.137(6) Uani 0.60 1 d PD A 1
H8A H 0.0547 0.2370 0.4424 0.164 Uiso 0.60 1 calc PR A 1
H8B H 0.0120 0.1871 0.4625 0.164 Uiso 0.60 1 calc PR A 1
C9 C 0.0803(9) 0.2127(5) 0.5454(6) 0.118(7) Uani 0.60 1 d PGD A 1
C10 C 0.0366(7) 0.1868(4) 0.6002(8) 0.102(7) Uani 0.60 1 d PG A 1
H10 H -0.0048 0.1655 0.5854 0.122 Uiso 0.60 1 calc PR A 1
C11 C 0.0547(8) 0.1928(5) 0.6771(7) 0.103(6) Uani 0.60 1 d PG A 1
H11 H 0.0254 0.1755 0.7138 0.124 Uiso 0.60 1 calc PR A 1
N2 N 0.1165(9) 0.2246(6) 0.6992(6) 0.109(4) Uani 0.60 1 d PG A 1
C12 C 0.1602(8) 0.2505(5) 0.6444(10) 0.109(8) Uani 0.60 1 d PG A 1
H12 H 0.2016 0.2718 0.6591 0.131 Uiso 0.60 1 calc PR A 1
C13 C 0.1421(8) 0.2446(5) 0.5675(8) 0.124(8) Uani 0.60 1 d PG A 1
H13 H 0.1714 0.2619 0.5308 0.149 Uiso 0.60 1 calc PR A 1
C6A C 0.1212(12) 0.1292(10) 0.4023(12) 0.096(9) Uani 0.40 1 d PD A 2
H6C H 0.1160 0.1542 0.3628 0.115 Uiso 0.40 1 calc PR A 2
H6D H 0.0725 0.1092 0.4034 0.115 Uiso 0.40 1 calc PR A 2
C7A C 0.1370(8) 0.1531(9) 0.4797(8) 0.101(6) Uani 0.40 1 d PD A 2
H7C H 0.1871 0.1716 0.4766 0.122 Uiso 0.40 1 calc PR A 2
H7D H 0.1445 0.1268 0.5169 0.122 Uiso 0.40 1 calc PR A 2
C8A C 0.0705(14) 0.1884(8) 0.5092(16) 0.17(2) Uani 0.40 1 d PD A 2
H8C H 0.0677 0.2173 0.4760 0.198 Uiso 0.40 1 calc PR A 2
H8D H 0.0188 0.1715 0.5066 0.198 Uiso 0.40 1 calc PR A 2
C9A C 0.0841(12) 0.2047(7) 0.5859(8) 0.093(11) Uani 0.40 1 d PGD A 2
C10A C 0.0352(11) 0.1865(8) 0.6440(13) 0.152(13) Uani 0.40 1 d PG A 2
H10A H -0.0077 0.1655 0.6325 0.182 Uiso 0.40 1 calc PR A 2
C11A C 0.0506(14) 0.1996(9) 0.7193(10) 0.154(12) Uani 0.40 1 d PG A 2
H11A H 0.0179 0.1874 0.7582 0.185 Uiso 0.40 1 calc PR A 2
N2A N 0.1148(17) 0.2309(9) 0.7366(7) 0.106(7) Uani 0.40 1 d PG A 2
C12A C 0.1636(13) 0.2491(7) 0.6784(10) 0.130(11) Uani 0.40 1 d PG A 2
H12A H 0.2066 0.2701 0.6900 0.156 Uiso 0.40 1 calc PR A 2
C13A C 0.1483(11) 0.2360(6) 0.6031(8) 0.060(5) Uani 0.40 1 d PG A 2
H13A H 0.1809 0.2482 0.5642 0.072 Uiso 0.40 1 calc PR A 2
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'
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'
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
N3 Mn N3 92.74(17) . 3
N3 Mn N1 177.09(13) . 3
N3 Mn N1 89.04(11) 3 3
N3 Mn N1 89.04(11) . .
N3 Mn N1 177.09(13) 3 .
N1 Mn N1 89.28(17) 3 .
N3 Mn Cl 90.02(9) . .
N3 Mn Cl 88.50(9) 3 .
N1 Mn Cl 92.33(10) 3 .
N1 Mn Cl 89.20(10) . .
N3 Mn Cl 88.50(9) . 3
N3 Mn Cl 90.02(9) 3 3
N1 Mn Cl 89.20(10) 3 3
N1 Mn Cl 92.33(10) . 3
Cl Mn Cl 177.85(6) . 3
C1 N1 C5 116.4(4) . .
C1 N1 Mn 120.2(3) . .
C5 N1 Mn 123.3(3) . .
C14 N3 C18 116.2(4) . .
C14 N3 Mn 121.9(3) . .
C18 N3 Mn 121.9(3) . .
N1 C1 C2 123.8(5) . .
C3 C2 C1 120.1(5) . .
C4 C3 C2 116.0(5) . .
C4 C3 C6 117.3(7) . .
C2 C3 C6 126.1(7) . .
C4 C3 C6A 127.4(13) . .
C2 C3 C6A 113.7(13) . .
C6 C3 C6A 27.0(8) . .
C5 C4 C3 120.6(5) . .
N1 C5 C4 123.1(4) . .
N3 C14 C15 123.4(4) . .
C16 C15 C14 120.5(4) . .
C15 C16 C17 116.2(4) . .
C15 C16 C19 122.1(4) . .
C17 C16 C19 121.7(4) . .
C18 C17 C16 120.2(4) . .
N3 C18 C17 123.5(4) . .
C16 C19 C20 114.0(3) . .
C19 C20 C19 111.3(5) 8_645 .
C7 C6 C3 109.9(9) . .
C6 C7 C8 112.8(9) . .
C9 C8 C7 119.4(14) . .
C10 C9 C13 120.0 . .
C10 C9 C8 119.4(11) . .
C13 C9 C8 120.6(11) . .
C9 C10 C11 120.0 . .
N2 C11 C10 120.0 . .
C12 N2 C11 120.0 . .
N2 C12 C13 120.0 . .
C12 C13 C9 120.0 . .
C7A C6A C3 104.0(13) . .
C6A C7A C8A 115.8(15) . .
C9A C8A C7A 113(2) . .
C10A C9A C13A 120.0 . .
C10A C9A C8A 119.3(14) . .
C13A C9A C8A 120.6(14) . .
C9A C10A C11A 120.0 . .
N2A C11A C10A 120.0 . .
C11A N2A C12A 120.0 . .
C13A C12A N2A 120.0 . .
C12A C13A C9A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn N3 2.299(3) .
Mn N3 2.299(3) 3
Mn N1 2.302(4) 3
Mn N1 2.302(4) .
Mn Cl 2.5423(11) .
Mn Cl 2.5423(11) 3
N1 C1 1.318(5) .
N1 C5 1.333(5) .
N3 C14 1.336(4) .
N3 C18 1.336(4) .
C1 C2 1.380(5) .
C2 C3 1.375(6) .
C3 C4 1.375(6) .
C3 C6 1.556(10) .
C3 C6A 1.581(14) .
C4 C5 1.374(5) .
C14 C15 1.385(5) .
C15 C16 1.376(5) .
C16 C17 1.385(5) .
C16 C19 1.512(5) .
C17 C18 1.384(5) .
C19 C20 1.520(4) .
C20 C19 1.520(4) 8_645
C6 C7 1.537(12) .
C7 C8 1.548(12) .
C8 C9 1.443(17) .
C9 C10 1.3900 .
C9 C13 1.3900 .
C10 C11 1.3900 .
C11 N2 1.3900 .
N2 C12 1.3900 .
C12 C13 1.3900 .
C6A C7A 1.523(14) .
C7A C8A 1.544(15) .
C8A C9A 1.43(2) .
C9A C10A 1.3900 .
C9A C13A 1.3900 .
C10A C11A 1.3900 .
C11A N2A 1.3900 .
N2A C12A 1.3900 .
C12A C13A 1.3900 .
