#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:33:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179976 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/70/7027021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7027021
loop_
_publ_author_name
'Watkinson, Michael'
'Fondo, Matilde'
'Bermejo, Manuel R.'
'Sousa, Antonio'
'McAuliffe, Charles A.'
'Pritchard, Robin G.'
'Jaiboon, Nongnuj'
'Aurangzeb, Nadeem'
'Naeem, Mohammed'
_publ_section_title
;
 Further attempts to rationalise the co-ordination chemistry of manganese
 with Schiff base ligands and supplementary carboxylate donors
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              31
_journal_paper_doi               10.1039/a805555f
_journal_year                    1999
_chemical_formula_sum            'C21 H23 Mn N2 O4'
_chemical_formula_weight         422.35
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 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                   17.844(3)
_cell_length_b                   18.881(4)
_cell_length_c                   12.337(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4156.5(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.892
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3643
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.8788
_exptl_absorpt_correction_T_min  0.8011
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         3643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0906P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                1834
_reflns_number_total             3643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            805555Fsup1.cif
_cod_data_source_block           Figure8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0906P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               7027021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -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_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.82849(4) 0.46957(4) 0.03763(5) 0.0367(2) Uani 1 d .
O1 O 0.75270(19) 0.39998(18) 0.0555(3) 0.0514(9) Uani 1 d .
O2 O 0.87257(19) 0.44032(17) 0.1679(2) 0.0457(8) Uani 1 d .
O3 O 0.7588(2) 0.55814(18) 0.1173(3) 0.0605(10) Uani 1 d .
O4 O 0.87039(19) 0.57322(18) 0.0487(3) 0.0538(9) Uani 1 d .
N1 N 0.7849(2) 0.4952(2) -0.1056(3) 0.0426(9) Uani 1 d .
N2 N 0.9250(2) 0.4294(2) -0.0431(3) 0.0423(9) Uani 1 d .
C1 C 0.6822(3) 0.4063(2) 0.0235(4) 0.0452(12) Uani 1 d .
C2 C 0.6257(3) 0.3695(3) 0.0785(5) 0.0558(14) Uani 1 d .
C3 C 0.5526(4) 0.3745(4) 0.0465(6) 0.0705(18) Uani 1 d .
C4 C 0.5314(4) 0.4146(4) -0.0407(7) 0.077(2) Uani 1 d .
C5 C 0.5854(3) 0.4506(4) -0.0970(5) 0.0615(16) Uani 1 d .
C6 C 0.6614(3) 0.4485(3) -0.0648(4) 0.0459(12) Uani 1 d .
C7 C 0.7151(3) 0.4853(3) -0.1303(4) 0.0478(13) Uani 1 d .
C8 C 0.8340(3) 0.5280(3) -0.1878(4) 0.0546(13) Uani 1 d .
C9 C 0.8937(3) 0.4759(4) -0.2257(4) 0.0574(15) Uani 1 d .
C10 C 0.9540(3) 0.4614(4) -0.1433(5) 0.0548(14) Uani 1 d .
C11 C 0.9599(3) 0.3765(3) -0.0016(5) 0.0521(14) Uani 1 d .
C12 C 0.9424(3) 0.3418(3) 0.0992(4) 0.0468(12) Uani 1 d .
C13 C 0.9726(4) 0.2749(3) 0.1215(7) 0.078(2) Uani 1 d .
C14 C 0.9576(5) 0.2405(4) 0.2163(7) 0.088(3) Uani 1 d .
C15 C 0.9113(4) 0.2705(4) 0.2919(6) 0.078(2) Uani 1 d .
C16 C 0.8833(4) 0.3370(3) 0.2745(5) 0.0610(16) Uani 1 d .
C17 C 0.8982(3) 0.3737(3) 0.1804(4) 0.0463(12) Uani 1 d .
C18 C 0.8125(3) 0.5982(3) 0.0919(4) 0.0522(13) Uani 1 d .
C19 C 0.8061(4) 0.6780(3) 0.1109(5) 0.0681(17) Uani 1 d .
C20 C 0.7475(7) 0.7063(4) 0.0356(10) 0.189(7) Uani 1 d .
H20A H 0.7671 0.7078 -0.0368 0.283 Uiso 1 calc R
H20B H 0.7335 0.7532 0.0579 0.283 Uiso 1 calc R
H20C H 0.7043 0.6760 0.0375 0.283 Uiso 1 calc R
C21 C 0.7882(7) 0.6947(4) 0.2259(8) 0.144(4) Uani 1 d .
H21A H 0.8290 0.6800 0.2714 0.216 Uiso 1 calc R
H21B H 0.7434 0.6700 0.2470 0.216 Uiso 1 calc R
H21C H 0.7806 0.7447 0.2336 0.216 Uiso 1 calc R
H2 H 0.640(2) 0.340(2) 0.144(4) 0.033(12) Uiso 1 d .
H3 H 0.517(3) 0.357(3) 0.094(4) 0.069(18) Uiso 1 d .
H4 H 0.482(3) 0.421(3) -0.062(4) 0.058(16) Uiso 1 d .
H5 H 0.572(3) 0.482(3) -0.144(5) 0.061(19) Uiso 1 d .
H7 H 0.694(2) 0.501(2) -0.204(4) 0.041(12) Uiso 1 d .
H8A H 0.853(2) 0.569(2) -0.144(4) 0.039(13) Uiso 1 d .
H8B H 0.805(3) 0.539(3) -0.252(5) 0.067(16) Uiso 1 d .
H9A H 0.919(3) 0.503(3) -0.292(5) 0.078(18) Uiso 1 d .
H9B H 0.872(3) 0.433(3) -0.242(4) 0.059(17) Uiso 1 d .
H10A H 0.985(3) 0.432(3) -0.170(5) 0.08(2) Uiso 1 d .
H10B H 0.975(4) 0.512(4) -0.115(5) 0.10(2) Uiso 1 d .
H11 H 0.998(3) 0.364(3) -0.033(4) 0.048(15) Uiso 1 d .
H13 H 1.002(3) 0.255(3) 0.070(4) 0.048(15) Uiso 1 d .
H14 H 0.972(5) 0.203(4) 0.237(6) 0.12(3) Uiso 1 d .
H15 H 0.897(3) 0.251(3) 0.358(4) 0.060(16) Uiso 1 d .
H16 H 0.862(3) 0.363(3) 0.330(4) 0.054(16) Uiso 1 d .
H19 H 0.866(4) 0.698(3) 0.117(5) 0.10(2) Uiso 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
O2 Mn1 O1 89.73(15)
O2 Mn1 N1 176.21(15)
O1 Mn1 N1 89.59(15)
O2 Mn1 O4 93.98(14)
O1 Mn1 O4 153.03(15)
N1 Mn1 O4 88.32(15)
O2 Mn1 N2 87.51(15)
O1 Mn1 N2 112.59(15)
N1 Mn1 N2 89.31(16)
O4 Mn1 N2 94.28(14)
O2 Mn1 O3 94.30(14)
O1 Mn1 O3 93.90(15)
N1 Mn1 O3 89.47(15)
O4 Mn1 O3 59.21(13)
N2 Mn1 O3 153.48(14)
O2 Mn1 C18 95.93(16)
O1 Mn1 C18 123.51(17)
N1 Mn1 C18 87.56(16)
O4 Mn1 C18 29.53(14)
N2 Mn1 C18 123.76(17)
O3 Mn1 C18 29.72(14)
C1 O1 Mn1 125.4(3)
C17 O2 Mn1 121.1(3)
C18 O3 Mn1 85.3(3)
C18 O4 Mn1 94.8(3)
C7 N1 C8 118.0(4)
C7 N1 Mn1 123.4(3)
C8 N1 Mn1 118.6(3)
C11 N2 C10 118.9(5)
C11 N2 Mn1 118.9(4)
C10 N2 Mn1 122.2(4)
O1 C1 C2 119.6(5)
O1 C1 C6 122.5(4)
C2 C1 C6 117.9(5)
C3 C2 C1 120.9(6)
C2 C3 C4 121.9(6)
C5 C4 C3 118.7(6)
C4 C5 C6 121.3(6)
C1 C6 C5 119.3(5)
C1 C6 C7 122.4(5)
C5 C6 C7 118.0(5)
N1 C7 C6 125.4(5)
N1 C8 C9 110.8(5)
C10 C9 C8 114.2(5)
N2 C10 C9 113.0(4)
N2 C11 C12 126.4(5)
C13 C12 C17 117.4(6)
C13 C12 C11 119.8(6)
C17 C12 C11 122.7(5)
C14 C13 C12 121.5(7)
C13 C14 C15 120.3(7)
C16 C15 C14 119.6(7)
C15 C16 C17 121.5(7)
O2 C17 C16 120.0(5)
O2 C17 C12 120.5(5)
C16 C17 C12 119.5(5)
O4 C18 O3 120.5(5)
O4 C18 C19 119.8(5)
O3 C18 C19 119.7(5)
O4 C18 Mn1 55.6(3)
O3 C18 Mn1 65.0(3)
C19 C18 Mn1 173.1(4)
C21 C19 C20 111.5(8)
C21 C19 C18 111.8(6)
C20 C19 C18 108.0(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mn1 O2 1.872(3)
Mn1 O1 1.899(3)
Mn1 N1 1.990(4)
Mn1 O4 2.099(4)
Mn1 N2 2.128(4)
Mn1 O3 2.304(4)
Mn1 C18 2.535(5)
O1 C1 1.323(6)
O2 C17 1.347(6)
O3 C18 1.261(6)
O4 C18 1.254(6)
N1 C7 1.295(6)
N1 C8 1.477(6)
N2 C11 1.284(7)
N2 C10 1.471(7)
C1 C2 1.401(7)
C1 C6 1.400(7)
C2 C3 1.367(8)
C3 C4 1.369(10)
C4 C5 1.368(9)
C5 C6 1.413(7)
C6 C7 1.434(7)
C8 C9 1.524(8)
C9 C10 1.506(8)
C11 C12 1.439(8)
C12 C13 1.401(8)
C12 C17 1.411(7)
C13 C14 1.364(10)
C14 C15 1.369(10)
C15 C16 1.369(9)
C16 C17 1.379(7)
C18 C19 1.529(7)
C19 C21 1.488(10)
C19 C20 1.497(10)
