#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:55:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179135 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/97/4309770.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_4309770
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            'C21 H15 Cl2 Mn N3'
_chemical_formula_weight         435.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.160(2)
_cell_length_b                   9.756(2)
_cell_length_c                   16.676(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1895.1(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7869
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_correction_T_min  0.8267
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                3041
_reflns_number_total             4662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0509940si20050617_103046.cif
_cod_data_source_block           hc04
_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_original_cell_volume        1895.0(7)
_cod_database_code               4309770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Mn1 Mn 0.97161(3) 0.21798(4) 0.14662(2) 0.02677(12) Uani 1 1 d . . .
Cl1 Cl 1.12633(5) 0.35411(6) 0.13449(4) 0.03379(16) Uani 1 1 d . . .
Cl2 Cl 0.95722(5) 0.19375(6) 0.28408(4) 0.03654(17) Uani 1 1 d . . .
N1 N 1.03256(14) 0.00356(19) 0.13105(11) 0.0277(4) Uani 1 1 d . . .
N2 N 0.83675(14) 0.11400(18) 0.04742(11) 0.0251(4) Uani 1 1 d . . .
N3 N 0.82873(15) 0.36894(19) 0.09493(11) 0.0266(4) Uani 1 1 d . . .
C1 C 1.13521(18) -0.0472(2) 0.17402(14) 0.0331(6) Uani 1 1 d . . .
H1A H 1.1887 0.0127 0.2102 0.040 Uiso 1 1 calc R . .
C2 C 1.16683(19) -0.1814(2) 0.16839(14) 0.0320(6) Uani 1 1 d . . .
H2A H 1.2407 -0.2128 0.1996 0.038 Uiso 1 1 calc R . .
C3 C 1.0898(2) -0.2695(2) 0.11676(15) 0.0325(6) Uani 1 1 d . . .
H3A H 1.1090 -0.3631 0.1125 0.039 Uiso 1 1 calc R . .
C4 C 0.98351(18) -0.2192(2) 0.07107(14) 0.0287(5) Uani 1 1 d . . .
H4A H 0.9295 -0.2778 0.0343 0.034 Uiso 1 1 calc R . .
C5 C 0.95672(17) -0.0833(2) 0.07941(13) 0.0248(5) Uani 1 1 d . . .
C6 C 0.84562(17) -0.0195(2) 0.03288(13) 0.0248(5) Uani 1 1 d . . .
C7 C 0.75592(17) -0.0922(2) -0.02071(14) 0.0281(5) Uani 1 1 d . . .
H7A H 0.7635 -0.1876 -0.0292 0.034 Uiso 1 1 calc R . .
C8 C 0.65423(17) -0.0235(2) -0.06206(14) 0.0266(5) Uani 1 1 d . . .
C9 C 0.64847(18) 0.1154(2) -0.04831(13) 0.0273(5) Uani 1 1 d . . .
H9A H 0.5817 0.1656 -0.0767 0.033 Uiso 1 1 calc R . .
C10 C 0.74041(17) 0.1819(2) 0.00717(13) 0.0248(5) Uani 1 1 d . . .
C11 C 0.73864(17) 0.3288(2) 0.03022(13) 0.0251(5) Uani 1 1 d . . .
C12 C 0.65158(18) 0.4182(2) -0.00827(14) 0.0310(6) Uani 1 1 d . . .
H12A H 0.5914 0.3901 -0.0556 0.037 Uiso 1 1 calc R . .
C13 C 0.65352(19) 0.5498(2) 0.02331(15) 0.0346(6) Uani 1 1 d . . .
H13A H 0.5938 0.6124 -0.0018 0.042 Uiso 1 1 calc R . .
C14 C 0.74251(19) 0.5896(2) 0.09139(15) 0.0340(6) Uani 1 1 d . . .
H14A H 0.7440 0.6784 0.1149 0.041 Uiso 1 1 calc R . .
C15 C 0.82951(18) 0.4965(2) 0.12440(14) 0.0318(6) Uani 1 1 d . . .
H15A H 0.8925 0.5243 0.1699 0.038 Uiso 1 1 calc R . .
C16 C 0.55389(18) -0.1011(2) -0.11618(13) 0.0263(5) Uani 1 1 d . . .
C17 C 0.5683(2) -0.2280(2) -0.15012(15) 0.0336(6) Uani 1 1 d . . .
H17A H 0.6434 -0.2631 -0.1427 0.040 Uiso 1 1 calc R . .
C18 C 0.4735(2) -0.3038(3) -0.19479(15) 0.0376(6) Uani 1 1 d . . .
H18A H 0.4840 -0.3911 -0.2166 0.045 Uiso 1 1 calc R . .
C19 C 0.3644(2) -0.2521(3) -0.20735(15) 0.0364(6) Uani 1 1 d . . .
H19A H 0.2997 -0.3044 -0.2373 0.044 Uiso 1 1 calc R . .
C20 C 0.34928(19) -0.1246(3) -0.17647(15) 0.0336(6) Uani 1 1 d . . .
H20A H 0.2741 -0.0882 -0.1867 0.040 Uiso 1 1 calc R . .
C21 C 0.44283(19) -0.0491(2) -0.13059(14) 0.0319(6) Uani 1 1 d . . .
H21A H 0.4314 0.0381 -0.1089 0.038 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 71.88(7) . . ?
N2 Mn1 N1 71.74(6) . . ?
N3 Mn1 N1 143.53(6) . . ?
N2 Mn1 Cl1 129.21(5) . . ?
N3 Mn1 Cl1 98.37(5) . . ?
N1 Mn1 Cl1 102.45(5) . . ?
N2 Mn1 Cl2 115.75(6) . . ?
N3 Mn1 Cl2 99.97(6) . . ?
N1 Mn1 Cl2 97.88(5) . . ?
Cl1 Mn1 Cl2 115.03(3) . . ?
C1 N1 C5 117.72(19) . . ?
C1 N1 Mn1 124.42(15) . . ?
C5 N1 Mn1 117.66(13) . . ?
C6 N2 C10 119.62(17) . . ?
C6 N2 Mn1 120.12(13) . . ?
C10 N2 Mn1 119.95(14) . . ?
C15 N3 C11 118.69(19) . . ?
C15 N3 Mn1 123.01(14) . . ?
C11 N3 Mn1 118.29(15) . . ?
N1 C1 C2 123.3(2) . . ?
C1 C2 C3 118.9(2) . . ?
C2 C3 C4 118.8(2) . . ?
C5 C4 C3 119.6(2) . . ?
N1 C5 C4 121.63(18) . . ?
N1 C5 C6 114.72(19) . . ?
C4 C5 C6 123.64(19) . . ?
N2 C6 C7 121.68(19) . . ?
N2 C6 C5 114.97(18) . . ?
C7 C6 C5 123.3(2) . . ?
C6 C7 C8 119.4(2) . . ?
C9 C8 C7 117.90(19) . . ?
C9 C8 C16 121.68(19) . . ?
C7 C8 C16 120.4(2) . . ?
C8 C9 C10 120.0(2) . . ?
N2 C10 C9 121.4(2) . . ?
N2 C10 C11 114.92(18) . . ?
C9 C10 C11 123.63(19) . . ?
N3 C11 C12 121.6(2) . . ?
N3 C11 C10 114.59(18) . . ?
C12 C11 C10 123.77(19) . . ?
C11 C12 C13 118.8(2) . . ?
C14 C13 C12 119.8(2) . . ?
C13 C14 C15 118.2(2) . . ?
N3 C15 C14 122.8(2) . . ?
C17 C16 C21 118.7(2) . . ?
C17 C16 C8 121.2(2) . . ?
C21 C16 C8 120.0(2) . . ?
C18 C17 C16 120.5(2) . . ?
C19 C18 C17 120.0(2) . . ?
C18 C19 C20 119.9(2) . . ?
C19 C20 C21 120.6(2) . . ?
C20 C21 C16 120.1(2) . . ?
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 2.2129(18) . ?
Mn1 N3 2.2518(18) . ?
Mn1 N1 2.2591(19) . ?
Mn1 Cl1 2.3585(7) . ?
Mn1 Cl2 2.3603(8) . ?
N1 C1 1.343(3) . ?
N1 C5 1.362(3) . ?
N2 C6 1.335(3) . ?
N2 C10 1.346(3) . ?
N3 C15 1.337(3) . ?
N3 C11 1.356(3) . ?
C1 C2 1.376(3) . ?
C2 C3 1.376(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.382(3) . ?
C5 C6 1.487(3) . ?
C6 C7 1.390(3) . ?
C7 C8 1.401(3) . ?
C8 C9 1.380(3) . ?
C8 C16 1.498(3) . ?
C9 C10 1.390(3) . ?
C10 C11 1.485(3) . ?
C11 C12 1.380(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.380(3) . ?
C14 C15 1.383(3) . ?
C16 C17 1.393(3) . ?
C16 C21 1.397(3) . ?
C17 C18 1.392(3) . ?
C18 C19 1.377(3) . ?
C19 C20 1.379(3) . ?
C20 C21 1.386(3) . ?
