#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003484.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003484
loop_
_publ_author_name
'Dutta, S.'
'Manivannan, V.'
'Giri Babu, L.'
'Pal, S.'
_publ_section_title
;
 A Mononuclear Manganese(III) Schiff Base Complex,
 [Mn(C₁₄H₁₀N₂O₂)(C₈H₇O₃)(CH₄O)]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              813
_journal_page_last               815
_journal_paper_doi               10.1107/S0108270194012151
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C23 H21 Mn N2 O6'
_chemical_formula_weight         476.4
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                77.28(5)
_cell_angle_beta                 75.93(5)
_cell_angle_gamma                69.39(5)
_cell_formula_units_Z            2
_cell_length_a                   7.595(5)
_cell_length_b                   10.146(6)
_cell_length_c                   15.005(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     1038.2(12)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3958
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       parallelpiped
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.90
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3060
_refine_ls_R_factor_obs          0.0470
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.0008Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0595
_reflns_number_observed          3060
_reflns_number_total             3654
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            mu1150.cif
_cod_data_source_block           mu1150a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0008F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.0008F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003484
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn .2395(1) .9368(1) .7976(1) .036(1)
O(1) .1111(3) 1.0893(2) .7164(1) .050(1)
O(2) .3803(3) .8103(2) .8911(1) .042(1)
O(3) .2799(3) .7963(2) .7252(1) .045(1)
O(4) .5188(3) .9568(2) .7151(1) .048(1)
O(5) .7659(6) .9210(5) .5946(3) .095(2)
O(6) -.0231(3) .8748(3) .8745(2) .050(1)
N(1) .1795(3) 1.0629(2) .8909(2) .034(1)
N(2) .2495(3) .9969(2) .9740(2) .036(1)
C(1) .0199(4) 1.2242(3) .7268(2) .041(1)
C(2) -.0630(5) 1.3164(4) .6529(2) .055(1)
C(3) -.1609(6) 1.4584(4) .6601(3) .066(1)
C(4) -.1814(7) 1.5135(4) .7389(3) .074(2)
C(5) -.1008(6) 1.4248(3) .8122(3) .062(1)
C(6) .0015(4) 1.2804(3) .8070(2) .041(1)
C(7) .0828(4) 1.1960(3) .8859(2) .040(1)
C(8) .3539(4) .8652(3) .9650(2) .034(1)
C(9) .4460(4) .7729(3) 1.0428(2) .037(1)
C(10) .4278(5) .8210(3) 1.1252(2) .048(1)
C(11) .5114(6) .7274(4) 1.1968(2) .060(1)
C(12) .6133(6) .5874(4) 1.1865(3) .065(2)
C(13) .6344(6) .5395(4) 1.1058(3) .068(2)
C(14) .5529(5) .6321(3) 1.0324(2) .051(1)
C(15) .3723(4) .7814(3) .6399(2) .040(1)
C(16) .5250(4) .8332(3) .5958(2) .042(1)
C(17) .6194(5) .8053(4) .5049(2) .058(1)
C(18) .5629(6) .7301(4) .4590(2) .066(2)
C(19) .4118(6) .6799(4) .5020(3) .062(2)
C(20) .3162(5) .7048(3) .5900(2) .052(1)
C(21) .5955(4) .9121(3) .6407(2) .044(1)
C(22) .8524(9) .9968(7) .6320(4) .096(3)
C(23) -.0962(6) .7768(5) .8567(3) .068(2)
H(2) -.0533 1.2797 .5972 .080
H(3) -.2131 1.5202 .6073 .080
H(4) -.2550 1.6113 .7432 .080
H(5) -.1097 1.4622 .8671 .080
H(6) -.0862 .9177 .9207 .080
H(7) .0633 1.2415 .9390 .080
H(10) .3569 .9183 1.1326 .080
H(11) .5017 .7596 1.2539 .080
H(12) .6667 .5233 1.2376 .080
H(13) .7080 .4418 1.0985 .080
H(14) .5681 .5996 .9748 .080
H(17) .7249 .8399 .4752 .080
H(18) .6269 .7126 .3972 .080
H(19) .3729 .6259 .4697 .080
H(20) .2089 .6711 .6175 .080
H(22A) .8700 .9526 .6943 .080
H(22B) .7678 1.0927 .6333 .080
H(22C) .9735 .9977 .5942 .080
H(23A) -.0011 .6840 .8611 .080
H(23B) -.1260 .8042 .7958 .080
H(23C) -.2092 .7732 .9018 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) Mn O(2) 168.10(10) yes
O(1) Mn O(4) 89.60(10) yes
O(1) Mn N(1) 90.50(10) yes
O(2) Mn O(4) 87.30(10) yes
O(2) Mn N(1) 79.00(10) yes
O(3) Mn O(6) 85.10(10) yes
O(4) Mn O(6) 169.30(10) yes
O(6) Mn N(1) 86.90(10) yes
O(1) Mn O(3) 95.60(10) yes
O(1) Mn O(6) 95.70(10) yes
O(2) Mn O(3) 95.60(10) yes
O(2) Mn O(6) 89.30(10) yes
O(3) Mn O(4) 85.20(10) yes
O(3) Mn N(1) 170.30(10) yes
O(4) Mn N(1) 102.40(10) yes
Mn O(2) C(8) 113.8(2) no
Mn O(4) C(21) 124.4(3) no
Mn O(6) C(23) 129.3(2) no
Mn N(1) C(7) 128.2(2) no
N(1) N(2) C(8) 108.5(2) no
O(1) C(1) C(6) 123.9(3) no
C(1) C(2) C(3) 120.6(4) no
C(3) C(4) C(5) 118.7(3) no
C(1) C(6) C(5) 119.8(3) no
C(5) C(6) C(7) 117.6(3) no
O(2) C(8) N(2) 123.2(2) no
N(2) C(8) C(9) 119.3(3) no
C(8) C(9) C(14) 118.2(3) no
C(9) C(10) C(11) 119.5(3) no
C(11) C(12) C(13) 120.5(4) no
C(9) C(14) C(13) 120.1(4) no
O(3) C(15) C(20) 117.5(3) no
C(15) C(16) C(17) 119.8(3) no
C(17) C(16) C(21) 117.7(3) no
C(17) C(18) C(19) 119.2(3) no
C(15) C(20) C(19) 120.6(4) no
O(4) C(21) C(16) 125.7(3) no
Mn O(1) C(1) 130.5(2) no
Mn O(3) C(15) 130.8(2) no
C(21) O(5) C(22) 116.7(4) no
Mn N(1) N(2) 115.2(2) no
N(2) N(1) C(7) 116.6(2) no
O(1) C(1) C(2) 118.1(3) no
C(2) C(1) C(6) 118.0(3) no
C(2) C(3) C(4) 121.7(4) no
C(4) C(5) C(6) 121.2(4) no
C(1) C(6) C(7) 122.6(2) no
N(1) C(7) C(6) 124.4(3) no
O(2) C(8) C(9) 117.5(2) no
C(8) C(9) C(10) 122.4(2) no
C(10) C(9) C(14) 119.4(3) no
C(10) C(11) C(12) 120.6(4) no
C(12) C(13) C(14) 119.9(3) no
O(3) C(15) C(16) 124.8(3) no
C(16) C(15) C(20) 117.7(3) no
C(15) C(16) C(21) 122.4(3) no
C(16) C(17) C(18) 121.0(4) no
C(18) C(19) C(20) 121.6(4) no
O(4) C(21) O(5) 123.0(4) no
O(5) C(21) C(16) 111.1(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mn O(1) 1.875(2) yes
Mn O(3) 1.876(3) yes
Mn O(6) 2.269(3) yes
Mn O(2) 1.931(2) yes
Mn O(4) 2.234(3) yes
Mn N(1) 1.967(3) yes
O(1) C(1) 1.323(4) no
O(3) C(15) 1.315(3) no
O(5) C(21) 1.334(5) no
O(6) C(23) 1.395(6) no
N(1) C(7) 1.285(3) no
C(1) C(2) 1.402(4) no
C(2) C(3) 1.383(5) no
C(4) C(5) 1.378(6) no
C(6) C(7) 1.433(4) no
C(9) C(10) 1.387(5) no
C(10) C(11) 1.384(5) no
C(12) C(13) 1.356(7) no
C(15) C(16) 1.401(5) no
C(16) C(17) 1.415(4) no
C(17) C(18) 1.359(7) no
C(19) C(20) 1.374(5) no
O(2) C(8) 1.290(4) no
O(4) C(21) 1.231(4) no
O(5) C(22) 1.436(10) no
N(1) N(2) 1.411(3) no
N(2) C(8) 1.309(3) no
C(1) C(6) 1.399(5) no
C(3) C(4) 1.368(7) no
C(5) C(6) 1.406(4) no
C(8) C(9) 1.477(4) no
C(9) C(14) 1.394(4) no
C(11) C(12) 1.381(6) no
C(13) C(14) 1.395(5) no
C(15) C(20) 1.411(6) no
C(16) C(21) 1.448(5) no
C(18) C(19) 1.378(7) no
