#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:00:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179608 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/72/4507217.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_4507217
loop_
_publ_author_name
'Mahata, Partha'
'Draznieks, Caroline-Mellot'
'Roy, Partha'
'Natarajan, Srinivasan'
_publ_section_title
;
 Solid State and Solution Mediated Multistep Sequential Transformations in
 Metal--Organic Coordination Networks
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              155
_journal_paper_doi               10.1021/cg301306m
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C38 H24 Mn2 N2 O10'
_chemical_formula_weight         778.47
_chemical_name_common            'Manganese Carboxylate'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.154(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.321(2)
_cell_length_b                   13.809(2)
_cell_length_c                   19.818(3)
_cell_measurement_reflns_used    8407
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      1.81
_cell_volume                     3576.7(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30575
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.9204
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Pale brown'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Square
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0483
_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)+(0.0455P)²+1.1380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                5966
_reflns_number_total             8407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301306m_si_004.cif
_cod_data_source_block           Compound(IIIa)
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3576.6(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4507217
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 0.66542(3) -0.02214(2) 0.044929(19) 0.03615(11) Uani 1 1 d .
Mn2 Mn 0.86341(3) -0.04840(2) -0.03918(2) 0.03810(11) Uani 1 1 d .
O1 O 0.52679(14) -0.07005(12) 0.06699(10) 0.0517(5) Uani 1 1 d .
O2 O 0.62057(13) 0.11440(11) -0.00273(9) 0.0488(5) Uani 1 1 d .
O3 O 0.66031(17) -0.10938(14) -0.04594(11) 0.0731(7) Uani 1 1 d .
O4 O 0.76868(14) -0.13309(12) 0.09686(9) 0.0481(4) Uani 1 1 d .
O5 O 0.82533(13) 0.05561(11) 0.03637(9) 0.0475(4) Uani 1 1 d .
O6 O 1.00869(15) -0.05493(13) -0.06172(12) 0.0614(5) Uani 1 1 d .
O7 O 0.87833(13) -0.16744(11) 0.02805(10) 0.0469(4) Uani 1 1 d .
O8 O 0.76933(17) -0.13848(14) -0.11417(11) 0.0667(6) Uani 1 1 d .
O9 O 0.4913(2) 0.49213(14) -0.18410(13) 0.0997(10) Uani 1 1 d .
O10 O 0.9071(2) 0.44876(13) 0.20662(10) 0.0770(7) Uani 1 1 d .
N1 N 0.68762(16) 0.04382(14) 0.15071(11) 0.0442(5) Uani 1 1 d .
N2 N 0.81950(17) 0.07502(15) -0.11181(11) 0.0481(5) Uani 1 1 d .
C1 C 0.63738(19) -0.25189(16) -0.11389(12) 0.0386(6) Uani 1 1 d .
C2 C 0.6561(2) -0.2978(2) -0.17154(15) 0.0570(7) Uani 1 1 d .
H2 H 0.7021 -0.2705 -0.1959 0.068 Uiso 1 1 calc R
C3 C 0.6080(3) -0.3838(2) -0.19420(16) 0.0673(9) Uani 1 1 d .
H3 H 0.6205 -0.4135 -0.2339 0.081 Uiso 1 1 calc R
C4 C 0.5430(3) 0.57582(19) -0.15822(16) 0.0601(8) Uani 1 1 d .
C5 C 0.5220(3) -0.3811(2) -0.10107(18) 0.0753(10) Uani 1 1 d .
H5 H 0.4762 -0.4095 -0.0770 0.090 Uiso 1 1 calc R
C6 C 0.5697(2) -0.2936(2) -0.07859(15) 0.0605(8) Uani 1 1 d .
H6 H 0.5555 -0.2636 -0.0395 0.073 Uiso 1 1 calc R
C7 C 0.6923(2) -0.15995(18) -0.08984(14) 0.0490(7) Uani 1 1 d .
C8 C 0.5078(2) 0.40730(19) -0.14596(15) 0.0614(9) Uani 1 1 d .
C9 C 0.5933(2) 0.3892(2) -0.09736(17) 0.0709(10) Uani 1 1 d .
H9 H 0.6435 0.4364 -0.0859 0.085 Uiso 1 1 calc R
C10 C 0.6045(2) 0.29937(19) -0.06531(15) 0.0567(8) Uani 1 1 d .
H10 H 0.6630 0.2866 -0.0325 0.068 Uiso 1 1 calc R
C11 C 0.53089(18) 0.22893(16) -0.08104(12) 0.0381(5) Uani 1 1 d .
C12 C 0.4457(2) 0.24966(19) -0.13018(15) 0.0595(8) Uani 1 1 d .
H12 H 0.3949 0.2030 -0.1416 0.071 Uiso 1 1 calc R
C13 C 0.4341(2) 0.3384(2) -0.16286(17) 0.0696(10) Uani 1 1 d .
H13 H 0.3763 0.3511 -0.1963 0.084 Uiso 1 1 calc R
C14 C 0.54262(18) 0.13084(16) -0.04702(12) 0.0362(5) Uani 1 1 d .
C21 C 0.85428(18) -0.28378(16) 0.11047(13) 0.0395(6) Uani 1 1 d .
C22 C 0.8939(2) -0.35836(18) 0.07734(15) 0.0542(7) Uani 1 1 d .
H22 H 0.9096 -0.3478 0.0342 0.065 Uiso 1 1 calc R
C23 C 0.9105(3) 0.55088(19) 0.10771(16) 0.0625(8) Uani 1 1 d .
H23 H 0.9359 0.5006 0.0847 0.075 Uiso 1 1 calc R
C24 C 0.8892(2) 0.53595(17) 0.17177(14) 0.0517(7) Uani 1 1 d .
C25 C 0.8528(2) 0.60959(19) 0.20650(14) 0.0571(8) Uani 1 1 d .
H25 H 0.8404 0.5996 0.2506 0.069 Uiso 1 1 calc R
C26 C 0.8346(2) -0.30070(18) 0.17510(14) 0.0521(7) Uani 1 1 d .
H26 H 0.8085 -0.2509 0.1982 0.062 Uiso 1 1 calc R
C27 C 0.83166(19) -0.18686(16) 0.07585(13) 0.0397(6) Uani 1 1 d .
C28 C 0.9071(3) 0.36396(18) 0.16821(14) 0.0579(8) Uani 1 1 d .
C29 C 0.8177(2) 0.32959(18) 0.12961(15) 0.0585(8) Uani 1 1 d .
H29 H 0.7575 0.3650 0.1260 0.070 Uiso 1 1 calc R
C30 C 0.8177(2) 0.24122(17) 0.09573(14) 0.0499(7) Uani 1 1 d .
H30 H 0.7572 0.2171 0.0698 0.060 Uiso 1 1 calc R
C31 C 0.90735(19) 0.18943(16) 0.10055(13) 0.0407(6) Uani 1 1 d .
C32 C 0.9966(2) 0.2265(2) 0.13898(16) 0.0630(8) Uani 1 1 d .
H32 H 1.0576 0.1926 0.1419 0.076 Uiso 1 1 calc R
C33 C 0.9959(3) 0.3136(2) 0.17304(17) 0.0724(10) Uani 1 1 d .
H33 H 1.0561 0.3379 0.1993 0.087 Uiso 1 1 calc R
C34 C 0.9078(2) 0.09457(16) 0.06425(13) 0.0394(6) Uani 1 1 d .
C41 C 0.6175(2) 0.10706(19) 0.16253(15) 0.0524(7) Uani 1 1 d .
H41 H 0.5526 0.1043 0.1350 0.063 Uiso 1 1 calc R
C42 C 0.6362(2) 0.1761(2) 0.21332(15) 0.0551(7) Uani 1 1 d .
H42 H 0.5843 0.2181 0.2199 0.066 Uiso 1 1 calc R
C43 C 0.73235(19) 0.18315(18) 0.25467(12) 0.0420(6) Uani 1 1 d .
C44 C 0.8031(2) 0.11274(18) 0.24528(13) 0.0482(7) Uani 1 1 d .
H44 H 0.8672 0.1111 0.2740 0.058 Uiso 1 1 calc R
C45 C 0.7781(2) 0.04557(18) 0.19349(13) 0.0462(6) Uani 1 1 d .
H45 H 0.8266 -0.0008 0.1881 0.055 Uiso 1 1 calc R
C46 C 0.76075(19) 0.26481(18) 0.30293(13) 0.0429(6) Uani 1 1 d .
C47 C 0.6989(2) 0.3440(2) 0.30278(17) 0.0672(9) Uani 1 1 d .
H47 H 0.6351 0.3454 0.2737 0.081 Uiso 1 1 calc R
C48 C 0.8519(2) 0.2684(2) 0.34800(19) 0.0846(12) Uani 1 1 d .
H48 H 0.8968 0.2163 0.3511 0.102 Uiso 1 1 calc R
C49 C 0.8781(2) 0.1517(2) -0.11111(19) 0.0828(12) Uani 1 1 d .
H49 H 0.9411 0.1519 -0.0811 0.099 Uiso 1 1 calc R
C50 C 0.7302(2) 0.0788(2) -0.15478(17) 0.0669(9) Uani 1 1 d .
H50 H 0.6862 0.0262 -0.1563 0.080 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
O1 Mn1 O2 100.89(7) . .
O1 Mn1 O3 96.40(8) . .
O2 Mn1 O3 99.35(8) . .
O1 Mn1 O4 100.46(7) . .
O2 Mn1 O4 157.50(7) . .
O3 Mn1 O4 85.22(7) . .
O1 Mn1 N1 83.99(8) . .
O2 Mn1 N1 91.70(7) . .
O3 Mn1 N1 168.64(8) . .
O4 Mn1 N1 83.54(7) . .
O1 Mn1 O5 169.16(7) . .
O2 Mn1 O5 75.69(6) . .
O3 Mn1 O5 94.32(8) . .
O4 Mn1 O5 82.03(6) . .
N1 Mn1 O5 85.82(7) . .
O6 Mn2 O7 97.19(8) . .
O6 Mn2 O8 105.68(9) . .
O7 Mn2 O8 87.51(7) . .
O6 Mn2 O5 121.50(7) . .
O7 Mn2 O5 94.88(7) . .
O8 Mn2 O5 131.91(8) . .
O6 Mn2 N2 91.91(8) . .
O7 Mn2 N2 170.44(8) . .
O8 Mn2 N2 87.19(8) . .
O5 Mn2 N2 82.79(8) . .
C14 O1 Mn1 140.75(18) 3_655 .
C14 O2 Mn1 126.55(15) . .
C7 O3 Mn1 158.6(2) . .
C27 O4 Mn1 131.53(16) . .
C34 O5 Mn2 106.39(16) . .
C34 O5 Mn1 150.33(17) . .
Mn2 O5 Mn1 94.58(6) . .
C34 O6 Mn2 154.71(18) 3_755 .
C27 O7 Mn2 130.10(16) . .
C7 O8 Mn2 106.43(18) . .
C8 O9 C4 119.0(2) . .
C24 O10 C28 118.4(2) . .
C41 N1 C45 117.0(2) . .
C41 N1 Mn1 117.30(17) . .
C45 N1 Mn1 122.63(18) . .
C49 N2 C50 115.7(2) . .
C49 N2 Mn2 121.82(18) . .
C50 N2 Mn2 122.35(18) . .
C6 C1 C2 118.3(2) . .
C6 C1 C7 121.6(2) . .
C2 C1 C7 120.1(3) . .
C1 C2 C3 121.4(3) . .
C4 C3 C2 119.3(3) 1_545 .
C3 C4 C5 121.3(3) 1_565 1_565
C3 C4 O9 118.2(3) 1_565 .
C5 C4 O9 120.3(3) 1_565 .
C4 C5 C6 119.4(3) 1_545 .
C1 C6 C5 120.3(3) . .
O8 C7 O3 123.4(3) . .
O8 C7 C1 117.7(3) . .
O3 C7 C1 118.8(3) . .
C13 C8 C9 120.6(2) . .
C13 C8 O9 115.2(2) . .
C9 C8 O9 124.2(2) . .
C8 C9 C10 119.2(2) . .
C11 C10 C9 121.4(2) . .
C10 C11 C12 117.9(2) . .
C10 C11 C14 121.8(2) . .
C12 C11 C14 120.2(2) . .
C11 C12 C13 121.2(2) . .
C8 C13 C12 119.7(3) . .
O2 C14 O1 124.3(2) . 3_655
O2 C14 C11 118.7(2) . .
O1 C14 C11 117.0(2) 3_655 .
C26 C21 C22 118.4(2) . .
C26 C21 C27 121.1(2) . .
C22 C21 C27 120.5(2) . .
C21 C22 C23 120.7(3) . 1_545
C24 C23 C22 119.6(3) . 1_565
C25 C24 C23 120.8(2) . .
C25 C24 O10 116.0(3) . .
C23 C24 O10 123.1(2) . .
C24 C25 C26 119.1(3) . 1_565
C21 C26 C25 121.4(2) . 1_545
O4 C27 O7 125.8(2) . .
O4 C27 C21 117.6(2) . .
O7 C27 C21 116.6(2) . .
C33 C28 C29 120.8(3) . .
C33 C28 O10 118.8(3) . .
C29 C28 O10 120.2(3) . .
C28 C29 C30 119.5(3) . .
C31 C30 C29 120.1(3) . .
C30 C31 C32 119.2(2) . .
C30 C31 C34 120.4(2) . .
C32 C31 C34 120.5(2) . .
C31 C32 C33 120.4(3) . .
C28 C33 C32 120.0(3) . .
O6 C34 O5 120.4(2) 3_755 .
O6 C34 C31 119.3(2) 3_755 .
O5 C34 C31 120.2(2) . .
N1 C41 C42 123.4(2) . .
C41 C42 C43 119.9(2) . .
C42 C43 C44 116.4(2) . .
C42 C43 C46 121.8(2) . .
C44 C43 C46 121.6(2) . .
C45 C44 C43 119.9(2) . .
N1 C45 C44 123.1(2) . .
C48 C46 C47 115.6(2) . .
C48 C46 C43 122.4(2) . .
C47 C46 C43 121.9(2) . .
C46 C47 C50 120.6(3) . 4_566
C46 C48 C49 120.6(3) . 4_566
N2 C49 C48 124.0(3) . 4_565
N2 C50 C47 123.6(3) . 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.0860(19) .
Mn1 O2 2.1414(17) .
Mn1 O3 2.157(2) .
Mn1 O4 2.1797(17) .
Mn1 N1 2.252(2) .
Mn1 O5 2.4205(18) .
Mn2 O6 2.071(2) .
Mn2 O7 2.1010(17) .
Mn2 O8 2.1462(19) .
Mn2 O5 2.2035(18) .
Mn2 N2 2.234(2) .
O1 C14 1.255(3) 3_655
O2 C14 1.244(3) .
O3 C7 1.253(3) .
O4 C27 1.250(3) .
O5 C34 1.252(3) .
O6 C34 1.249(3) 3_755
O7 C27 1.258(3) .
O8 C7 1.250(3) .
O9 C8 1.388(3) .
O9 C4 1.391(3) .
O10 C24 1.385(3) .
O10 C28 1.397(3) .
N1 C41 1.332(3) .
N1 C45 1.333(3) .
N2 C49 1.314(3) .
N2 C50 1.323(3) .
C1 C6 1.370(4) .
C1 C2 1.371(4) .
C1 C7 1.497(3) .
C2 C3 1.383(4) .
C3 C4 1.344(4) 1_545
C4 C3 1.344(4) 1_565
C4 C5 1.356(5) 1_565
C5 C4 1.356(5) 1_545
C5 C6 1.398(4) .
C8 C13 1.361(4) .
C8 C9 1.365(4) .
C9 C10 1.388(4) .
C10 C11 1.373(3) .
C11 C12 1.375(3) .
C11 C14 1.508(3) .
C12 C13 1.381(4) .
C14 O1 1.255(3) 3_655
C21 C26 1.376(4) .
C21 C22 1.380(3) .
C21 C27 1.508(3) .
C22 C23 1.389(4) 1_545
C23 C24 1.369(4) .
C23 C22 1.389(4) 1_565
C24 C25 1.368(4) .
C25 C26 1.387(4) 1_565
C26 C25 1.387(4) 1_545
C28 C33 1.359(4) .
C28 C29 1.369(4) .
C29 C30 1.393(4) .
C30 C31 1.379(4) .
C31 C32 1.381(4) .
C31 C34 1.495(3) .
C32 C33 1.381(4) .
C34 O6 1.249(3) 3_755
C41 C42 1.374(3) .
C42 C43 1.384(3) .
C43 C44 1.391(3) .
C43 C46 1.480(3) .
C44 C45 1.376(3) .
C46 C48 1.362(4) .
C46 C47 1.369(4) .
C47 C50 1.372(4) 4_566
C48 C49 1.373(4) 4_566
C49 C48 1.373(4) 4_565
C50 C47 1.372(4) 4_565
