#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:55:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179135 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/97/4309772.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_4309772
loop_
_publ_author_name
'Hongyu Chen'
'Ranitendranath Tagore'
'Siddhartha Das'
'Christopher Incarvito'
'J. W. Faller'
'Robert H. Crabtree'
'Gary W. Brudvig'
_publ_contact_author_address
;
    Department of Chemistry, Yale University, New Haven, CT 06520-8107 USA
;
_publ_contact_author_email       ' Jack.faller@yale.edu '
_publ_contact_author_fax         ' (203)-432-6144 '
_publ_contact_author_name        ' J. W. Faller'
_publ_contact_author_phone       ' (203)-432-3954 '
_publ_section_title
;
General Synthesis of Di-μ-oxo Dimanganese Complexes as Functional Models
for the Oxygen Evolving Complex of Photosystem II
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7661
_journal_page_last               7670
_journal_paper_doi               10.1021/ic0509940
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C19 H11 Cl2 Mn N3'
_chemical_formula_weight         407.15
_chemical_name_systematic
; 
 ? 
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.91(3)
_cell_angle_beta                 97.55(3)
_cell_angle_gamma                110.33(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5455(15)
_cell_length_b                   9.5624(19)
_cell_length_c                   12.599(3)
_cell_measurement_temperature    296(2)
_cell_volume                     834.2(4)
_computing_cell_refinement       Denzo
_computing_data_collection       Nonius
_computing_data_reduction        Denzo
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5404
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.7304
_exptl_absorpt_correction_T_min  0.7304
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0399
_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)+(0.0307P)²+0.2388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                2349
_reflns_number_total             3930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0509940si20050617_103131.cif
_cod_data_source_block           hc01
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_cell_volume        834.2(3)
_cod_database_code               4309772
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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 0.50613(6) 0.70518(4) 0.75650(3) 0.04457(15) Uani 1 1 d . . .
Cl1 Cl 0.76026(11) 0.66311(9) 0.68662(6) 0.0639(2) Uani 1 1 d . . .
Cl2 Cl 0.28272(11) 0.48528(8) 0.79441(6) 0.0585(2) Uani 1 1 d . . .
N1 N 0.6648(3) 0.8270(2) 0.93228(18) 0.0421(5) Uani 1 1 d . . .
N2 N 0.5260(3) 0.9405(2) 0.77220(17) 0.0404(5) Uani 1 1 d . . .
N3 N 0.3297(3) 0.7348(2) 0.60051(18) 0.0436(5) Uani 1 1 d . . .
C1 C 0.7304(4) 0.7705(3) 1.0139(2) 0.0479(7) Uani 1 1 d . . .
H1A H 0.7045 0.6671 1.0046 0.057 Uiso 1 1 calc R . .
C2 C 0.8358(4) 0.8573(3) 1.1126(2) 0.0533(8) Uani 1 1 d . . .
H2A H 0.8782 0.8119 1.1673 0.064 Uiso 1 1 calc R . .
C3 C 0.8765(4) 1.0088(3) 1.1285(2) 0.0510(7) Uani 1 1 d . . .
H3A H 0.9481 1.0682 1.1938 0.061 Uiso 1 1 calc R . .
C4 C 0.8091(4) 1.0747(3) 1.0453(2) 0.0454(7) Uani 1 1 d . . .
C5 C 0.7043(4) 0.9786(3) 0.9488(2) 0.0403(6) Uani 1 1 d . . .
C6 C 0.8420(4) 1.2330(3) 1.0540(3) 0.0564(8) Uani 1 1 d . . .
H6A H 0.9123 1.2976 1.1177 0.068 Uiso 1 1 calc R . .
C7 C 0.7732(4) 1.2894(3) 0.9718(3) 0.0587(8) Uani 1 1 d . . .
H7A H 0.7987 1.3927 0.9798 0.070 Uiso 1 1 calc R . .
C8 C 0.6614(4) 1.1955(3) 0.8720(2) 0.0482(7) Uani 1 1 d . . .
C9 C 0.6286(4) 1.0392(3) 0.8611(2) 0.0407(6) Uani 1 1 d . . .
C10 C 0.5764(4) 1.2438(3) 0.7849(3) 0.0535(8) Uani 1 1 d . . .
H10A H 0.5954 1.3458 0.7883 0.064 Uiso 1 1 calc R . .
C11 C 0.4643(4) 1.1427(3) 0.6936(2) 0.0469(7) Uani 1 1 d . . .
C12 C 0.4445(4) 0.9899(3) 0.6904(2) 0.0404(6) Uani 1 1 d . . .
C13 C 0.3682(4) 1.1817(4) 0.6018(3) 0.0574(8) Uani 1 1 d . . .
H13A H 0.3794 1.2816 0.6015 0.069 Uiso 1 1 calc R . .
C14 C 0.2628(4) 1.0768(4) 0.5163(3) 0.0578(8) Uani 1 1 d . . .
H14A H 0.2013 1.1059 0.4586 0.069 Uiso 1 1 calc R . .
C15 C 0.2414(4) 0.9206(3) 0.5109(2) 0.0478(7) Uani 1 1 d . . .
C16 C 0.3348(4) 0.8780(3) 0.5979(2) 0.0417(6) Uani 1 1 d . . .
C17 C 0.1375(4) 0.8061(4) 0.4233(2) 0.0575(8) Uani 1 1 d . . .
H17A H 0.0700 0.8278 0.3641 0.069 Uiso 1 1 calc R . .
C18 C 0.1346(4) 0.6631(4) 0.4245(2) 0.0587(8) Uani 1 1 d . . .
H18A H 0.0673 0.5872 0.3659 0.070 Uiso 1 1 calc R . .
C19 C 0.2334(4) 0.6322(3) 0.5142(2) 0.0524(7) Uani 1 1 d . . .
H19A H 0.2319 0.5345 0.5138 0.063 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'
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 Mn1 N3 71.71(9) . . ?
N2 Mn1 Cl2 133.19(6) . . ?
N3 Mn1 Cl2 99.41(7) . . ?
N2 Mn1 N1 71.46(8) . . ?
N3 Mn1 N1 142.56(8) . . ?
Cl2 Mn1 N1 100.70(7) . . ?
N2 Mn1 Cl1 113.98(7) . . ?
N3 Mn1 Cl1 100.83(6) . . ?
Cl2 Mn1 Cl1 112.83(4) . . ?
N1 Mn1 Cl1 99.97(6) . . ?
C1 N1 C5 116.7(2) . . ?
C1 N1 Mn1 128.99(18) . . ?
C5 N1 Mn1 114.21(17) . . ?
C9 N2 C12 118.9(2) . . ?
C9 N2 Mn1 120.49(17) . . ?
C12 N2 Mn1 120.46(18) . . ?
C19 N3 C16 117.3(2) . . ?
C19 N3 Mn1 128.17(19) . . ?
C16 N3 Mn1 114.49(17) . . ?
N1 C1 C2 123.6(3) . . ?
C3 C2 C1 119.6(3) . . ?
C2 C3 C4 119.3(3) . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 C6 119.0(3) . . ?
C3 C4 C6 123.8(3) . . ?
N1 C5 C4 123.7(3) . . ?
N1 C5 C9 116.6(2) . . ?
C4 C5 C9 119.7(2) . . ?
C7 C6 C4 121.2(3) . . ?
C6 C7 C8 122.1(3) . . ?
C10 C8 C9 116.5(3) . . ?
C10 C8 C7 125.7(3) . . ?
C9 C8 C7 117.8(3) . . ?
N2 C9 C8 123.2(3) . . ?
N2 C9 C5 116.6(2) . . ?
C8 C9 C5 120.2(3) . . ?
C11 C10 C8 121.2(3) . . ?
C10 C11 C12 117.5(3) . . ?
C10 C11 C13 125.0(3) . . ?
C12 C11 C13 117.5(3) . . ?
N2 C12 C11 122.6(3) . . ?
N2 C12 C16 116.1(2) . . ?
C11 C12 C16 121.3(3) . . ?
C14 C13 C11 121.2(3) . . ?
C13 C14 C15 122.2(3) . . ?
C16 C15 C17 116.3(3) . . ?
C16 C15 C14 118.4(3) . . ?
C17 C15 C14 125.2(3) . . ?
N3 C16 C15 123.7(3) . . ?
N3 C16 C12 117.1(2) . . ?
C15 C16 C12 119.2(2) . . ?
C18 C17 C15 120.3(3) . . ?
C17 C18 C19 119.0(3) . . ?
N3 C19 C18 123.3(3) . . ?
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 N2 2.189(2) . ?
Mn1 N3 2.325(2) . ?
Mn1 Cl2 2.3337(12) . ?
Mn1 N1 2.345(2) . ?
Mn1 Cl1 2.3495(10) . ?
N1 C1 1.327(3) . ?
N1 C5 1.362(3) . ?
N2 C9 1.338(3) . ?
N2 C12 1.341(3) . ?
N3 C19 1.322(3) . ?
N3 C16 1.360(3) . ?
C1 C2 1.392(4) . ?
C2 C3 1.360(4) . ?
C3 C4 1.405(4) . ?
C4 C5 1.400(4) . ?
C4 C6 1.437(4) . ?
C5 C9 1.443(4) . ?
C6 C7 1.341(4) . ?
C7 C8 1.436(4) . ?
C8 C10 1.399(4) . ?
C8 C9 1.416(4) . ?
C10 C11 1.385(4) . ?
C11 C12 1.412(4) . ?
C11 C13 1.436(4) . ?
C12 C16 1.436(4) . ?
C13 C14 1.340(4) . ?
C14 C15 1.439(4) . ?
C15 C16 1.398(4) . ?
C15 C17 1.399(4) . ?
C17 C18 1.362(4) . ?
C18 C19 1.386(4) . ?
