#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/10/2011033.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_2011033
loop_
_publ_author_name
'Wang, Zhe-Ming'
'Luo Jun'
'Sun Bai-Wang'
'Yan Chun-Hua'
'Liao Chun-Sheng'
'Gao Song'
_publ_section_title
;
 cis-Bis(dicyanamido)bis(1,10-phenanthroline)manganese(II) and
 cis-bis(dicyanamido)bis(1,10-phenanthroline)zinc(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e242
_journal_page_last               e244
_journal_paper_doi               10.1107/S0108270100006132
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Mn (C12 H8 N2)2 (C2 N3)2]'
_chemical_formula_moiety         'C28 H16 Mn N10'
_chemical_formula_sum            'C28 H16 Mn N10'
_chemical_formula_weight         547.45
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.5946(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7989(2)
_cell_length_b                   15.0160(5)
_cell_length_c                   17.7189(5)
_cell_measurement_reflns_used    46192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      3.46
_cell_volume                     2523.04(12)
_computing_cell_refinement       'HKL SCALEPAK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Software (Nonius, 1998)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and MAXUS (Mackay et al., 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean .76
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0711
_diffrn_reflns_av_sigmaI/netI    .0472
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46192
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    .562
_exptl_absorpt_correction_T_max  .922
_exptl_absorpt_correction_T_min  .892
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .15
_refine_diff_density_max         .406
_refine_diff_density_min         -.369
_refine_ls_extinction_coef       .0037(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          .088
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0474P)²+0.7644P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .110
_reflns_number_gt                3898
_reflns_number_total             6007
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qa0283.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011033
_cod_database_fobs_code          2011033
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mn1 .71103(3) .72359(2) .486394(19) .04122(13) Uani d . 1 . . Mn
N1 .86098(19) .72104(12) .40581(10) .0453(4) Uani d . 1 . . N
N2 .89337(17) .63379(11) .54242(10) .0413(4) Uani d . 1 . . N
N3 .84386(19) .84409(12) .54555(10) .0457(4) Uani d . 1 . . N
N4 .60111(18) .84832(13) .43119(10) .0485(5) Uani d . 1 . . N
N5 .5741(2) .63532(16) .40665(14) .0661(6) Uani d . 1 . . N
N6 .4986(3) .5176(2) .3135(2) .1203(13) Uani d . 1 . . N
N7 .2665(3) .45710(16) .25409(14) .0746(7) Uani d . 1 . . N
N8 .6149(2) .71223(15) .58252(13) .0628(6) Uani d . 1 . . N
N9 .5191(3) .7424(2) .69338(15) .0959(9) Uani d . 1 . . N
N10 .2761(3) .7491(2) .70152(17) .1014(10) Uani d . 1 . . N
C1 .8411(3) .76041(19) .33692(15) .0604(7) Uani d . 1 . . C
C2 .9435(4) .7617(2) .29475(19) .0776(9) Uani d . 1 . . C
C3 1.0706(4) .7235(2) .32593(19) .0744(9) Uani d . 1 . . C
C4 1.0970(3) .68086(16) .39926(16) .0571(6) Uani d . 1 . . C
C5 1.2279(3) .6394(2) .4376(2) .0763(9) Uani d . 1 . . C
C6 1.2447(3) .5984(2) .5055(2) .0766(9) Uani d . 1 . . C
C7 1.1333(2) .59253(17) .54401(15) .0556(6) Uani d . 1 . . C
C8 1.1427(3) .54747(19) .61476(18) .0689(8) Uani d . 1 . . C
C9 1.0304(3) .54472(18) .64639(17) .0649(7) Uani d . 1 . . C
C10 .9074(3) .58880(16) .60893(14) .0519(6) Uani d . 1 . . C
C11 1.0046(2) .63442(14) .50956(13) .0413(5) Uani d . 1 . . C
C12 .9862(2) .68053(14) .43641(13) .0427(5) Uani d . 1 . . C
C13 .9631(3) .84234(19) .60152(15) .0555(6) Uani d . 1 . . C
C14 1.0345(3) .91802(19) .63543(17) .0656(7) Uani d . 1 . . C
C15 .9802(3) .9990(2) .61036(18) .0692(8) Uani d . 1 . . C
C16 .8547(3) 1.00534(16) .55092(15) .0578(6) Uani d . 1 . . C
C17 .7914(4) 1.08754(19) .5204(2) .0740(8) Uani d . 1 . . C
C18 .6719(4) 1.0899(2) .4638(2) .0764(9) Uani d . 1 . . C
C19 .6023(3) 1.01021(18) .43127(15) .0593(7) Uani d . 1 . . C
C20 .4762(4) 1.0080(2) .37157(18) .0743(9) Uani d . 1 . . C
C21 .4180(3) .9297(3) .34394(18) .0737(9) Uani d . 1 . . C
C22 .4822(3) .8501(2) .37460(15) .0602(7) Uani d . 1 . . C
C23 .6610(3) .92722(16) .45911(13) .0483(5) Uani d . 1 . . C
C24 .7899(2) .92522(15) .51997(13) .0466(5) Uani d . 1 . . C
C25 .5298(2) .58158(19) .36229(16) .0597(7) Uani d . 1 . . C
C26 .3705(3) .48863(18) .28341(15) .0590(6) Uani d . 1 . . C
C27 .5627(2) .72443(17) .63229(15) .0560(6) Uani d . 1 . . C
C28 .3860(3) .74410(19) .69310(15) .0643(7) Uani d . 1 . . C
H1 .751(3) .7904(19) .3172(16) .076(9) Uiso d . 1 . . H
H2 .920(3) .792(2) .248(2) .098(11) Uiso d . 1 . . H
H3 1.136(3) .7199(19) .2984(17) .087(9) Uiso d . 1 . . H
H4 1.296(3) .642(2) .4112(17) .090(10) Uiso d . 1 . . H
H5 1.329(3) .573(2) .5300(17) .086(10) Uiso d . 1 . . H
H6 1.230(3) .519(2) .6394(17) .086(9) Uiso d . 1 . . H
H7 1.036(3) .5115(17) .6949(15) .060(7) Uiso d . 1 . . H
H8 .833(3) .5885(17) .6305(15) .064(8) Uiso d . 1 . . H
H9 1.003(3) .7840(17) .6165(15) .060(7) Uiso d . 1 . . H
H10 1.118(3) .9119(19) .6791(17) .085(9) Uiso d . 1 . . H
H11 1.023(3) 1.051(2) .6309(17) .084(9) Uiso d . 1 . . H
H12 .836(3) 1.142(2) .5406(18) .099(11) Uiso d . 1 . . H
H13 .634(3) 1.143(2) .4435(17) .087(10) Uiso d . 1 . . H
H14 .439(3) 1.065(2) .3524(17) .089(10) Uiso d . 1 . . H
H15 .335(3) .9231(19) .3047(17) .080(9) Uiso d . 1 . . H
H16 .440(2) .7933(17) .3586(14) .052(7) Uiso d . 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn .3368 .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_publ_flag
N5 Mn1 N8 98.44(9) y
N5 Mn1 N4 94.38(8) y
N8 Mn1 N4 98.78(7) y
N5 Mn1 N2 102.40(8) y
N8 Mn1 N2 93.46(7) y
N4 Mn1 N2 157.54(7) y
N5 Mn1 N1 88.39(7) y
N8 Mn1 N1 165.73(7) y
N4 Mn1 N1 93.13(6) y
N2 Mn1 N1 72.76(6) y
N5 Mn1 N3 165.18(8) y
N8 Mn1 N3 90.68(8) y
N4 Mn1 N3 72.58(7) y
N2 Mn1 N3 88.60(6) y
N1 Mn1 N3 85.40(6) y
C1 N1 C12 118.5(2) ?
C1 N1 Mn1 126.67(17) y
C12 N1 Mn1 114.61(13) y
C10 N2 C11 117.79(19) ?
C10 N2 Mn1 125.75(15) y
C11 N2 Mn1 116.01(14) y
C13 N3 C24 117.5(2) ?
C13 N3 Mn1 127.57(17) y
C24 N3 Mn1 114.93(15) y
C22 N4 C23 118.2(2) ?
C22 N4 Mn1 125.05(19) y
C23 N4 Mn1 116.77(15) y
C25 N5 Mn1 164.47(19) y
C25 N6 C26 124.6(3) ?
C27 N8 Mn1 166.2(2) y
C27 N9 C28 123.0(3) ?
N1 C1 C2 122.8(3) ?
N1 C1 H1 116.6(16) ?
C2 C1 H1 120.7(16) ?
C3 C2 C1 119.1(3) ?
C3 C2 H2 125(2) ?
C1 C2 H2 116(2) ?
C2 C3 C4 120.2(2) ?
C2 C3 H3 121(2) ?
C4 C3 H3 119(2) ?
C12 C4 C3 116.7(2) ?
C12 C4 C5 118.8(3) ?
C3 C4 C5 124.6(2) ?
C6 C5 C4 121.7(2) ?
C6 C5 H4 123(2) ?
C4 C5 H4 115(2) ?
C5 C6 C7 121.8(3) ?
C5 C6 H5 121.3(19) ?
C7 C6 H5 116.9(19) ?
C11 C7 C8 116.9(2) ?
C11 C7 C6 118.4(3) ?
C8 C7 C6 124.7(3) ?
C9 C8 C7 120.3(2) ?
C9 C8 H6 121.5(18) ?
C7 C8 H6 118.1(18) ?
C8 C9 C10 119.0(3) ?
C8 C9 H7 120.1(14) ?
C10 C9 H7 120.9(15) ?
N2 C10 C9 123.2(2) ?
N2 C10 H8 117.4(16) ?
C9 C10 H8 119.4(16) ?
N2 C11 C7 122.7(2) ?
N2 C11 C12 117.18(18) ?
C7 C11 C12 120.12(19) ?
N1 C12 C4 122.7(2) ?
N1 C12 C11 118.13(17) ?
C4 C12 C11 119.2(2) ?
N3 C13 C14 124.0(3) ?
N3 C13 H9 116.1(15) ?
C14 C13 H9 119.8(15) ?
C15 C14 C13 118.6(3) ?
C15 C14 H10 121.6(18) ?
C13 C14 H10 119.7(18) ?
C14 C15 C16 120.2(3) ?
C14 C15 H11 122.3(19) ?
C16 C15 H11 117.5(19) ?
C24 C16 C15 117.3(2) ?
C24 C16 C17 118.9(3) ?
C15 C16 C17 123.9(3) ?
C18 C17 C16 121.5(3) ?
C18 C17 H12 119(2) ?
C16 C17 H12 119(2) ?
C17 C18 C19 121.4(3) ?
C17 C18 H13 121(2) ?
C19 C18 H13 118(2) ?
C23 C19 C20 116.5(3) ?
C23 C19 C18 119.3(3) ?
C20 C19 C18 124.2(3) ?
C21 C20 C19 120.3(3) ?
C21 C20 H14 124.3(19) ?
C19 C20 H14 115.4(19) ?
C20 C21 C22 120.0(3) ?
C20 C21 H15 125.1(19) ?
C22 C21 H15 114.9(19) ?
N4 C22 C21 122.2(3) ?
N4 C22 H16 115.7(15) ?
C21 C22 H16 122.0(15) ?
N4 C23 C19 122.9(2) ?
N4 C23 C24 118.1(2) ?
C19 C23 C24 119.0(2) ?
N3 C24 C16 122.5(2) ?
N3 C24 C23 117.5(2) ?
C16 C24 C23 119.9(2) ?
N5 C25 N6 171.6(3) ?
N7 C26 N6 173.0(3) ?
N8 C27 N9 172.6(3) ?
N10 C28 N9 171.9(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N5 . 2.144(2) y
Mn1 N8 . 2.151(2) y
Mn1 N4 . 2.2569(19) y
Mn1 N2 . 2.2588(17) y
Mn1 N1 . 2.2927(17) y
Mn1 N3 . 2.3192(19) y
N1 C1 . 1.326(3) ?
N1 C12 . 1.355(3) ?
N2 C10 . 1.335(3) ?
N2 C11 . 1.359(2) ?
N3 C13 . 1.329(3) ?
N3 C24 . 1.360(3) ?
N4 C22 . 1.332(3) ?
N4 C23 . 1.359(3) ?
N5 C25 . 1.134(3) ?
N6 C25 . 1.277(4) ?
N6 C26 . 1.308(4) ?
N7 C26 . 1.125(3) ?
N8 C27 . 1.140(3) ?
N9 C27 . 1.288(3) ?
N9 C28 . 1.304(4) ?
N10 C28 . 1.126(3) ?
C1 C2 . 1.394(4) ?
C1 H1 . .97(3) ?
C2 C3 . 1.356(5) ?
C2 H2 . .92(3) ?
C3 C4 . 1.413(4) ?
C3 H3 . .90(3) ?
C4 C12 . 1.404(3) ?
C4 C5 . 1.434(4) ?
C5 C6 . 1.324(5) ?
C5 H4 . .90(3) ?
C6 C7 . 1.429(4) ?
C6 H5 . .92(3) ?
C7 C11 . 1.404(3) ?
C7 C8 . 1.407(4) ?
C8 C9 . 1.356(4) ?
C8 H6 . .96(3) ?
C9 C10 . 1.388(4) ?
C9 H7 . .98(3) ?
C10 H8 . .91(2) ?
C11 C12 . 1.440(3) ?
C13 C14 . 1.389(4) ?
C13 H9 . .97(3) ?
C14 C15 . 1.357(4) ?
C14 H10 . .98(3) ?
C15 C16 . 1.407(4) ?
C15 H11 . .92(3) ?
C16 C24 . 1.405(3) ?
C16 C17 . 1.425(4) ?
C17 C18 . 1.337(5) ?
C17 H12 . .95(3) ?
C18 C19 . 1.425(4) ?
C18 H13 . .91(3) ?
C19 C23 . 1.409(3) ?
C19 C20 . 1.410(4) ?
C20 C21 . 1.344(5) ?
C20 H14 . .95(3) ?
C21 C22 . 1.396(4) ?
C21 H15 . .93(3) ?
C22 H16 . .96(2) ?
C23 C24 . 1.439(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652292
