#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205251.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_7205251
loop_
_publ_author_name
'Sun, Jian-Ke'
'Li, Wei'
'Cai, Li-Xuan'
'Zhang, Jie'
_publ_section_title
;
 Structural diversity of the mixed-ligand system
 Mn-cpdba-2,2′-bpy controlled by temperature
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1550
_journal_paper_doi               10.1039/c0ce00297f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C24 H18 Mn N5 O9.50'
_chemical_formula_sum            'C24 H18 Mn N5 O9.5'
_chemical_formula_weight         583.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   24.820(2)
_cell_length_b                   13.4888(9)
_cell_length_c                   7.3141(5)
_cell_measurement_reflns_used    5680
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0202
_cell_volume                     2448.7(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18635
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7982
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.0600
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5554
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0496P)²+0.4134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                4633
_reflns_number_total             5554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00297F.TXT
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_original_formula_sum        'C24 H18 Mn N5 O9.50'
_cod_database_code               7205251
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'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
Mn1 Mn 0.695457(16) 0.91871(3) 0.73789(9) 0.02916(12) Uani 1 1 d . . .
O1 O 0.81539(9) 0.84981(17) 0.5128(4) 0.0377(6) Uani 1 1 d . . .
O2 O 0.74221(10) 0.79481(16) 0.6614(4) 0.0429(6) Uani 1 1 d . . .
O3 O 0.74049(13) 0.4779(2) 0.9537(5) 0.0654(9) Uani 1 1 d . . .
O4 O 0.81575(15) 0.4406(3) 1.0837(5) 0.0727(10) Uani 1 1 d . . .
O5 O 0.97665(11) 0.6481(2) 0.5448(6) 0.0767(11) Uani 1 1 d . . .
O6 O 0.98124(11) 0.5139(2) 0.6956(7) 0.0921(15) Uani 1 1 d . . .
O7 O 0.81558(9) -0.01897(16) 0.9613(4) 0.0356(6) Uani 1 1 d . . .
O8 O 0.74631(10) 0.03711(16) 0.7981(4) 0.0451(7) Uani 1 1 d . . .
N1 N 0.89378(13) 0.4242(2) 0.8038(5) 0.0411(8) Uani 1 1 d . . .
N2 N 0.78942(15) 0.4811(2) 0.9645(5) 0.0460(8) Uani 1 1 d . . .
N3 N 0.95518(12) 0.5833(2) 0.6331(5) 0.0467(9) Uani 1 1 d . . .
N4 N 0.62280(11) 1.0131(2) 0.8179(4) 0.0364(7) Uani 1 1 d . . .
N5 N 0.61922(11) 0.8290(2) 0.6789(4) 0.0359(7) Uani 1 1 d . . .
C1 C 0.81947(13) 0.6954(2) 0.6678(5) 0.0292(7) Uani 1 1 d . . .
C2 C 0.79322(13) 0.6263(2) 0.7737(5) 0.0336(8) Uani 1 1 d . . .
H2 H 0.7570 0.6379 0.8096 0.040 Uiso 1 1 calc R . .
C3 C 0.81863(14) 0.5403(2) 0.8286(5) 0.0330(7) Uani 1 1 d . . .
C4 C 0.87114(12) 0.5146(2) 0.7717(5) 0.0326(8) Uani 1 1 d . . .
C5 C 0.89818(12) 0.5913(2) 0.6780(5) 0.0316(7) Uani 1 1 d . . .
C6 C 0.87309(12) 0.6790(2) 0.6245(5) 0.0307(7) Uani 1 1 d . . .
H6 H 0.8928 0.7276 0.5583 0.037 Uiso 1 1 calc R . .
C7 C 0.79040(13) 0.7885(2) 0.6081(5) 0.0325(7) Uani 1 1 d . . .
C8 C 0.86722(13) 0.3311(2) 0.8162(5) 0.0338(7) Uani 1 1 d . . .
C9 C 0.81806(13) 0.3128(2) 0.7300(6) 0.0393(8) Uani 1 1 d . . .
H9 H 0.8014 0.3631 0.6589 0.047 Uiso 1 1 calc R . .
C10 C 0.79382(13) 0.2213(2) 0.7486(6) 0.0363(7) Uani 1 1 d . . .
H10 H 0.7596 0.2097 0.6944 0.044 Uiso 1 1 calc R . .
C11 C 0.81906(13) 0.1455(2) 0.8463(5) 0.0287(7) Uani 1 1 d . . .
C12 C 0.86943(13) 0.1637(2) 0.9212(5) 0.0347(8) Uani 1 1 d . . .
H12 H 0.8879 0.1117 0.9825 0.042 Uiso 1 1 calc R . .
C13 C 0.89317(13) 0.2557(2) 0.9082(6) 0.0372(8) Uani 1 1 d . . .
H13 H 0.9274 0.2672 0.9627 0.045 Uiso 1 1 calc R . .
C14 C 0.79204(13) 0.0467(2) 0.8719(5) 0.0314(8) Uani 1 1 d . . .
C15 C 0.62704(16) 1.1075(3) 0.8694(6) 0.0475(10) Uani 1 1 d . . .
H15 H 0.6611 1.1311 0.9095 0.057 Uiso 1 1 calc R . .
C16 C 0.5838(2) 1.1727(3) 0.8670(7) 0.0603(12) Uani 1 1 d . . .
H16 H 0.5879 1.2393 0.9070 0.072 Uiso 1 1 calc R . .
C17 C 0.53504(18) 1.1384(3) 0.8050(7) 0.0630(13) Uani 1 1 d . . .
H17 H 0.5050 1.1818 0.7984 0.076 Uiso 1 1 calc R . .
C18 C 0.52984(14) 1.0412(3) 0.7528(7) 0.0524(10) Uani 1 1 d . . .
H18 H 0.4962 1.0167 0.7107 0.063 Uiso 1 1 calc R . .
C19 C 0.57435(13) 0.9791(3) 0.7621(5) 0.0384(8) Uani 1 1 d . . .
C20 C 0.57179(13) 0.8732(2) 0.7116(5) 0.0363(8) Uani 1 1 d . . .
C21 C 0.52333(15) 0.8215(3) 0.6987(6) 0.0523(11) Uani 1 1 d . . .
H21 H 0.4900 0.8538 0.7215 0.063 Uiso 1 1 calc R . .
C22 C 0.52474(18) 0.7231(4) 0.6524(7) 0.0648(13) Uani 1 1 d . . .
H22 H 0.4922 0.6865 0.6422 0.078 Uiso 1 1 calc R . .
C23 C 0.57308(19) 0.6774(3) 0.6209(6) 0.0575(12) Uani 1 1 d . . .
H23 H 0.5747 0.6091 0.5903 0.069 Uiso 1 1 calc R . .
C24 C 0.61887(17) 0.7330(3) 0.6348(6) 0.0482(10) Uani 1 1 d . . .
H24 H 0.6524 0.7015 0.6117 0.058 Uiso 1 1 calc R . .
H1 H 0.9282(15) 0.426(2) 0.805(5) 0.032(10) Uiso 1 1 d . . .
O1W O 0.9080(5) 0.4315(8) 1.3586(19) 0.150(5) Uani 0.50 1 d P . .
O2W O 0.59468(10) 0.9189(2) 0.2362(6) 0.0639(7) 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'
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
O8 Mn1 O2 109.28(9) 1_565 . ?
O8 Mn1 O7 88.68(10) 1_565 3_664 ?
O2 Mn1 O7 97.29(10) . 3_664 ?
O8 Mn1 O1 101.65(11) 1_565 3_655 ?
O2 Mn1 O1 88.59(10) . 3_655 ?
O7 Mn1 O1 165.77(8) 3_664 3_655 ?
O8 Mn1 N4 89.81(11) 1_565 . ?
O2 Mn1 N4 160.70(10) . . ?
O7 Mn1 N4 85.66(10) 3_664 . ?
O1 Mn1 N4 84.62(10) 3_655 . ?
O8 Mn1 N5 161.27(10) 1_565 . ?
O2 Mn1 N5 89.18(10) . . ?
O7 Mn1 N5 85.75(10) 3_664 . ?
O1 Mn1 N5 81.37(10) 3_655 . ?
N4 Mn1 N5 71.96(10) . . ?
C7 O1 Mn1 136.0(2) . 3_654 ?
C7 O2 Mn1 131.1(2) . . ?
C14 O7 Mn1 133.9(2) . 3_645 ?
C14 O8 Mn1 135.5(2) . 1_545 ?
C4 N1 C8 127.6(3) . . ?
O3 N2 O4 124.4(4) . . ?
O3 N2 C3 117.9(3) . . ?
O4 N2 C3 117.7(3) . . ?
O5 N3 O6 121.2(3) . . ?
O5 N3 C5 119.6(3) . . ?
O6 N3 C5 119.0(3) . . ?
C15 N4 C19 118.7(3) . . ?
C15 N4 Mn1 122.9(2) . . ?
C19 N4 Mn1 115.9(2) . . ?
C24 N5 C20 118.0(3) . . ?
C24 N5 Mn1 124.4(3) . . ?
C20 N5 Mn1 117.2(2) . . ?
C2 C1 C6 118.3(3) . . ?
C2 C1 C7 119.9(3) . . ?
C6 C1 C7 121.7(3) . . ?
C1 C2 C3 121.1(3) . . ?
C2 C3 C4 122.9(3) . . ?
C2 C3 N2 115.4(3) . . ?
C4 C3 N2 121.5(3) . . ?
N1 C4 C5 122.9(3) . . ?
N1 C4 C3 123.4(3) . . ?
C5 C4 C3 113.7(3) . . ?
C6 C5 C4 123.1(3) . . ?
C6 C5 N3 115.7(3) . . ?
C4 C5 N3 121.1(3) . . ?
C1 C6 C5 120.1(3) . . ?
O1 C7 O2 126.8(3) . . ?
O1 C7 C1 118.3(3) . . ?
O2 C7 C1 114.8(3) . . ?
C13 C8 C9 119.9(3) . . ?
C13 C8 N1 117.8(3) . . ?
C9 C8 N1 122.2(3) . . ?
C10 C9 C8 119.7(3) . . ?
C9 C10 C11 120.6(3) . . ?
C12 C11 C10 118.5(3) . . ?
C12 C11 C14 120.6(3) . . ?
C10 C11 C14 120.8(3) . . ?
C13 C12 C11 121.2(3) . . ?
C12 C13 C8 119.9(3) . . ?
O7 C14 O8 124.9(3) . . ?
O7 C14 C11 119.1(3) . . ?
O8 C14 C11 116.0(3) . . ?
N4 C15 C16 122.8(4) . . ?
C17 C16 C15 118.1(4) . . ?
C18 C17 C16 119.9(4) . . ?
C17 C18 C19 119.2(4) . . ?
N4 C19 C18 121.2(3) . . ?
N4 C19 C20 116.3(3) . . ?
C18 C19 C20 122.5(3) . . ?
N5 C20 C21 121.5(3) . . ?
N5 C20 C19 115.9(3) . . ?
C21 C20 C19 122.5(3) . . ?
C22 C21 C20 118.6(4) . . ?
C23 C22 C21 120.0(4) . . ?
C24 C23 C22 118.1(4) . . ?
N5 C24 C23 123.8(4) . . ?
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
Mn1 O8 2.083(2) 1_565 ?
Mn1 O2 2.110(2) . ?
Mn1 O7 2.208(3) 3_664 ?
Mn1 O1 2.232(3) 3_655 ?
Mn1 N4 2.284(3) . ?
Mn1 N5 2.287(3) . ?
O1 C7 1.247(4) . ?
O1 Mn1 2.232(2) 3_654 ?
O2 C7 1.261(4) . ?
O3 N2 1.218(4) . ?
O4 N2 1.219(5) . ?
O5 N3 1.210(4) . ?
O6 N3 1.226(4) . ?
O7 C14 1.246(4) . ?
O7 Mn1 2.208(3) 3_645 ?
O8 C14 1.263(4) . ?
O8 Mn1 2.083(2) 1_545 ?
N1 C4 1.363(4) . ?
N1 C8 1.422(4) . ?
N2 C3 1.467(4) . ?
N3 C5 1.456(4) . ?
N4 C15 1.331(5) . ?
N4 C19 1.350(4) . ?
N5 C24 1.334(4) . ?
N5 C20 1.341(4) . ?
C1 C2 1.377(4) . ?
C1 C6 1.386(4) . ?
C1 C7 1.512(4) . ?
C2 C3 1.379(5) . ?
C3 C4 1.411(5) . ?
C4 C5 1.411(4) . ?
C5 C6 1.393(4) . ?
C8 C13 1.379(4) . ?
C8 C9 1.395(5) . ?
C9 C10 1.380(4) . ?
C10 C11 1.396(5) . ?
C11 C12 1.386(4) . ?
C11 C14 1.504(4) . ?
C12 C13 1.377(4) . ?
C15 C16 1.388(5) . ?
C16 C17 1.373(7) . ?
C17 C18 1.371(6) . ?
C18 C19 1.388(5) . ?
C19 C20 1.477(5) . ?
C20 C21 1.393(5) . ?
C21 C22 1.371(6) . ?
C22 C23 1.368(6) . ?
C23 C24 1.365(5) . ?
