#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:49:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179156 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/17/4311710.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_4311710
loop_
_publ_author_name
'Claire Mantel'
'Carole Baffert'
'Isabel Romero'
'Alain Deronzier'
'Jacques Pécaut'
'Marie-Noëlle Collomb'
'Carole Duboc'
_publ_section_title
;
 Structural Characterization and Electronic Properties Determination by
 High-Field and High-Frequency EPR of a Series of Five-Coordinated Mn(II)
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6455
_journal_page_last               6463
_journal_paper_doi               10.1021/ic049650k
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C15 H11 Cl2 Mn N3'
_chemical_formula_weight         359.11
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.9660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9854(5)
_cell_length_b                   8.2509(4)
_cell_length_c                   16.3448(8)
_cell_measurement_temperature    298(2)
_cell_volume                     1477.94(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9234
_diffrn_reflns_theta_full        29.03
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0516P)²+0.0558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                3057
_reflns_number_total             3596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049650ksi20040316_102737.cif
_cod_data_source_block           struc
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311710
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.219407(18) 0.09558(3) 0.121251(11) 0.03507(8) Uani 1 1 d . . .
Cl1 Cl 0.14336(5) 0.02098(6) 0.24698(2) 0.05999(14) Uani 1 1 d . . .
Cl2 Cl 0.33836(3) 0.33520(5) 0.13512(2) 0.04538(11) Uani 1 1 d . . .
N1 N 0.05686(11) 0.20260(14) 0.04829(7) 0.0376(3) Uani 1 1 d . . .
N2 N 0.22983(10) 0.02348(13) -0.00829(6) 0.0319(2) Uani 1 1 d . . .
N3 N 0.36320(11) -0.10069(14) 0.11592(7) 0.0384(3) Uani 1 1 d . . .
C1 C -0.03015(14) 0.28934(19) 0.08155(11) 0.0450(3) Uani 1 1 d . . .
H1 H -0.0287(17) 0.291(2) 0.1396(13) 0.054(5) Uiso 1 1 d . . .
C2 C -0.12077(15) 0.3700(2) 0.03482(13) 0.0516(4) Uani 1 1 d . . .
H2 H -0.1754(19) 0.431(2) 0.0599(12) 0.056(5) Uiso 1 1 d . . .
C3 C -0.12159(15) 0.3607(2) -0.04907(13) 0.0522(4) Uani 1 1 d . . .
H3 H -0.1839(18) 0.413(2) -0.0807(12) 0.054(5) Uiso 1 1 d . . .
C4 C -0.03259(15) 0.27120(19) -0.08500(11) 0.0459(4) Uani 1 1 d . . .
H4 H -0.0293(16) 0.264(2) -0.1414(12) 0.048(5) Uiso 1 1 d . . .
C5 C 0.05627(12) 0.19354(16) -0.03424(9) 0.0356(3) Uani 1 1 d . . .
C6 C 0.15525(13) 0.09399(16) -0.06643(8) 0.0345(3) Uani 1 1 d . . .
C7 C 0.17166(16) 0.0712(2) -0.14932(9) 0.0464(4) Uani 1 1 d . . .
H7 H 0.1235(18) 0.118(2) -0.1882(12) 0.055(5) Uiso 1 1 d . . .
C8 C 0.26623(17) -0.0271(2) -0.17058(10) 0.0508(4) Uani 1 1 d . . .
H8 H 0.2767(18) -0.046(3) -0.2249(13) 0.059(6) Uiso 1 1 d . . .
C9 C 0.34165(15) -0.10134(19) -0.11093(9) 0.0436(3) Uani 1 1 d . . .
H9 H 0.4027(17) -0.172(2) -0.1239(12) 0.053(5) Uiso 1 1 d . . .
C10 C 0.32045(12) -0.07344(16) -0.02910(8) 0.0333(3) Uani 1 1 d . . .
C11 C 0.39303(12) -0.14840(17) 0.04109(8) 0.0350(3) Uani 1 1 d . . .
C12 C 0.48363(15) -0.2623(2) 0.03144(12) 0.0484(4) Uani 1 1 d . . .
H12 H 0.499(2) -0.292(3) -0.0190(14) 0.069(6) Uiso 1 1 d . . .
C13 C 0.54533(17) -0.3282(2) 0.10030(13) 0.0585(4) Uani 1 1 d . . .
H13 H 0.607(2) -0.406(3) 0.0961(14) 0.076(7) Uiso 1 1 d . . .
C14 C 0.51477(18) -0.2799(2) 0.17647(13) 0.0581(4) Uani 1 1 d . . .
H14 H 0.561(2) -0.319(3) 0.2262(13) 0.071(6) Uiso 1 1 d . . .
C15 C 0.42351(17) -0.1666(2) 0.18160(11) 0.0501(4) Uani 1 1 d . . .
H15 H 0.3998(19) -0.126(3) 0.2323(13) 0.062(6) Uiso 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'
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'
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
N2 Mn N1 71.98(4) . . ?
N2 Mn N3 71.86(4) . . ?
N1 Mn N3 141.86(4) . . ?
N2 Mn Cl1 144.23(3) . . ?
N1 Mn Cl1 104.36(3) . . ?
N3 Mn Cl1 97.88(3) . . ?
N2 Mn Cl2 104.55(3) . . ?
N1 Mn Cl2 97.75(3) . . ?
N3 Mn Cl2 102.61(3) . . ?
Cl1 Mn Cl2 111.166(16) . . ?
C1 N1 C5 118.73(13) . . ?
C1 N1 Mn 123.73(11) . . ?
C5 N1 Mn 117.07(9) . . ?
C10 N2 C6 120.44(11) . . ?
C10 N2 Mn 119.53(9) . . ?
C6 N2 Mn 119.45(9) . . ?
C15 N3 C11 118.16(14) . . ?
C15 N3 Mn 124.55(11) . . ?
C11 N3 Mn 117.22(9) . . ?
N1 C1 C2 122.66(17) . . ?
C3 C2 C1 118.68(16) . . ?
C2 C3 C4 119.75(16) . . ?
C3 C4 C5 118.56(17) . . ?
N1 C5 C4 121.62(14) . . ?
N1 C5 C6 115.51(12) . . ?
C4 C5 C6 122.86(14) . . ?
N2 C6 C7 121.09(14) . . ?
N2 C6 C5 114.44(12) . . ?
C7 C6 C5 124.47(13) . . ?
C8 C7 C6 118.33(15) . . ?
C9 C8 C7 120.57(14) . . ?
C8 C9 C10 118.27(15) . . ?
N2 C10 C9 121.29(13) . . ?
N2 C10 C11 114.91(11) . . ?
C9 C10 C11 123.80(13) . . ?
N3 C11 C12 121.56(14) . . ?
N3 C11 C10 115.35(12) . . ?
C12 C11 C10 123.07(13) . . ?
C13 C12 C11 119.27(17) . . ?
C14 C13 C12 119.17(17) . . ?
C13 C14 C15 118.52(16) . . ?
N3 C15 C14 123.32(17) . . ?
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
Mn N2 2.2099(11) . ?
Mn N1 2.2573(12) . ?
Mn N3 2.2681(12) . ?
Mn Cl1 2.3532(4) . ?
Mn Cl2 2.3721(4) . ?
N1 C1 1.3392(19) . ?
N1 C5 1.3506(18) . ?
N2 C10 1.3390(18) . ?
N2 C6 1.3436(18) . ?
N3 C15 1.338(2) . ?
N3 C11 1.3467(17) . ?
C1 C2 1.383(3) . ?
C2 C3 1.373(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.393(2) . ?
C5 C6 1.488(2) . ?
C6 C7 1.392(2) . ?
C7 C8 1.382(3) . ?
C8 C9 1.378(2) . ?
C9 C10 1.393(2) . ?
C10 C11 1.4859(19) . ?
C11 C12 1.386(2) . ?
C12 C13 1.384(3) . ?
C13 C14 1.371(3) . ?
C14 C15 1.378(3) . ?
