#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011034.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_2011034
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          '[Zn (C12 H8 N2)2 (C2 N3)2]'
_chemical_formula_moiety         'C28 H16 N10 Zn'
_chemical_formula_sum            'C28 H16 N10 Zn'
_chemical_formula_weight         557.88
_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                 104.628(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6800(3)
_cell_length_b                   15.0697(7)
_cell_length_c                   17.7166(8)
_cell_measurement_reflns_used    35401
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      3.47
_cell_volume                     2500.63(18)
_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 .994
_diffrn_measured_fraction_theta_max .994
_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  .0614
_diffrn_reflns_av_sigmaI/netI    .0537
_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            35401
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  .837
_exptl_absorpt_correction_T_min  .799
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .18
_refine_diff_density_max         .318
_refine_diff_density_min         -.342
_refine_ls_extinction_coef       .0008(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          .086
_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)+(0.0214P)²+1.5124P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .087
_reflns_number_gt                3976
_reflns_number_total             5913
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qa0283.cif
_cod_data_source_block           II
_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_cell_volume        2500.64(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011034
_cod_database_fobs_code          2011034
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
Zn1 .71624(3) .727063(19) .483045(16) .04251(11) Uani d . 1 . . Zn
N1 .8608(2) .72781(14) .40357(11) .0459(5) Uani d . 1 . . N
N2 .88633(19) .63846(13) .53747(11) .0419(5) Uani d . 1 . . N
N3 .8484(2) .84056(13) .54461(11) .0448(5) Uani d . 1 . . N
N4 .6051(2) .84345(14) .42968(11) .0467(5) Uani d . 1 . . N
N5 .5856(2) .63798(18) .40835(15) .0628(6) Uani d . 1 . . N
N6 .5054(3) .5193(3) .3174(2) .1236(14) Uani d . 1 . . N
N7 .2690(3) .46096(19) .25924(16) .0775(8) Uani d . 1 . . N
N8 .6169(2) .71642(16) .57402(14) .0595(6) Uani d . 1 . . N
N9 .5249(3) .7459(2) .68673(15) .0981(11) Uani d . 1 . . N
N10 .2824(3) .7482(2) .69980(17) .1033(11) Uani d . 1 . . N
C1 .8434(3) .7671(2) .33503(16) .0598(7) Uani d . 1 . . C
C2 .9483(4) .7674(2) .2940(2) .0752(9) Uani d . 1 . . C
C3 1.0743(4) .7275(2) .3245(2) .0740(10) Uani d . 1 . . C
C4 1.0990(3) .68420(19) .39786(17) .0576(7) Uani d . 1 . . C
C5 1.2297(3) .6412(2) .4364(2) .0769(10) Uani d . 1 . . C
C6 1.2439(3) .5988(3) .5041(2) .0760(10) Uani d . 1 . . C
C7 1.1285(3) .59430(19) .54145(17) .0560(7) Uani d . 1 . . C
C8 1.1343(4) .5484(2) .6115(2) .0696(9) Uani d . 1 . . C
C9 1.0185(3) .5471(2) .64140(18) .0641(8) Uani d . 1 . . C
C10 .8969(3) .59265(18) .60362(16) .0528(7) Uani d . 1 . . C
C11 1.0004(2) .63830(15) .50637(14) .0426(6) Uani d . 1 . . C
C12 .9858(2) .68508(17) .43421(14) .0443(6) Uani d . 1 . . C
C13 .9679(3) .8393(2) .60136(16) .0557(7) Uani d . 1 . . C
C14 1.0370(3) .9149(2) .63649(19) .0662(8) Uani d . 1 . . C
C15 .9817(4) .9952(3) .6118(2) .0691(9) Uani d . 1 . . C
C16 .8554(3) 1.00152(18) .55181(17) .0575(7) Uani d . 1 . . C
C17 .7898(5) 1.0828(2) .5218(2) .0739(9) Uani d . 1 . . C
C18 .6708(5) 1.0847(2) .4643(2) .0752(10) Uani d . 1 . . C
C19 .6023(3) 1.0045(2) .43052(16) .0583(7) Uani d . 1 . . C
C20 .4769(4) 1.0018(3) .3699(2) .0736(10) Uani d . 1 . . C
C21 .4203(4) .9235(3) .3415(2) .0730(10) Uani d . 1 . . C
C22 .4860(3) .8445(2) .37253(17) .0576(7) Uani d . 1 . . C
C23 .6624(3) .92270(18) .45827(15) .0478(6) Uani d . 1 . . C
C24 .7926(3) .92107(17) .52026(15) .0478(6) Uani d . 1 . . C
C25 .5398(3) .5841(2) .36520(18) .0602(8) Uani d . 1 . . C
C26 .3754(3) .4912(2) .28837(17) .0614(7) Uani d . 1 . . C
C27 .5659(3) .7280(2) .62460(16) .0565(7) Uani d . 1 . . C
C28 .3919(3) .7446(2) .68922(16) .0667(9) Uani d . 1 . . C
H1 .754(3) .798(2) .3159(17) .078(10) Uiso d . 1 . . H
H2 .926(3) .795(2) .2433(19) .083(10) Uiso d . 1 . . H
H3 1.143(3) .727(2) .2996(18) .083(10) Uiso d . 1 . . H
H4 1.309(4) .643(2) .411(2) .117(13) Uiso d . 1 . . H
H5 1.328(3) .568(2) .5289(18) .083(10) Uiso d . 1 . . H
H6 1.218(3) .518(2) .6371(18) .090(10) Uiso d . 1 . . H
H7 1.025(3) .5167(19) .6905(17) .069(9) Uiso d . 1 . . H
H8 .817(3) .5944(17) .6256(15) .065(8) Uiso d . 1 . . H
H9 1.008(3) .781(2) .6168(16) .066(9) Uiso d . 1 . . H
H10 1.126(3) .908(2) .6755(17) .079(10) Uiso d . 1 . . H
H11 1.017(3) 1.045(2) .6331(17) .074(10) Uiso d . 1 . . H
H12 .836(3) 1.136(2) .5428(19) .094(12) Uiso d . 1 . . H
H13 .630(3) 1.135(2) .4465(17) .080(10) Uiso d . 1 . . H
H14 .440(3) 1.056(2) .3526(18) .082(10) Uiso d . 1 . . H
H15 .348(3) .915(2) .3069(18) .071(10) Uiso d . 1 . . H
H16 .449(3) .7885(17) .3557(14) .046(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'
Zn Zn .2839 1.4301 '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 Zn1 N8 96.76(9) y
N5 Zn1 N4 95.21(9) y
N8 Zn1 N4 97.23(8) y
N5 Zn1 N2 99.12(9) y
N8 Zn1 N2 93.22(8) y
N4 Zn1 N2 161.14(8) y
N5 Zn1 N1 88.79(8) y
N8 Zn1 N1 168.35(8) y
N4 Zn1 N1 92.44(7) y
N2 Zn1 N1 75.75(7) y
N5 Zn1 N3 169.30(9) y
N8 Zn1 N3 90.02(8) y
N4 Zn1 N3 75.67(8) y
N2 Zn1 N3 88.71(8) y
N1 Zn1 N3 86.07(7) y
C1 N1 C12 118.3(2) ?
C1 N1 Zn1 128.98(19) y
C12 N1 Zn1 112.63(15) y
C10 N2 C11 117.7(2) ?
C10 N2 Zn1 126.31(17) y
C11 N2 Zn1 115.46(16) y
C13 N3 C24 117.1(2) ?
C13 N3 Zn1 129.61(19) y
C24 N3 Zn1 113.29(17) y
C22 N4 C23 117.9(2) ?
C22 N4 Zn1 125.9(2) y
C23 N4 Zn1 116.19(16) y
C25 N5 Zn1 166.2(2) y
C25 N6 C26 124.9(3) ?
C27 N8 Zn1 166.7(2) y
C27 N9 C28 123.2(3) ?
N1 C1 C2 122.7(3) ?
N1 C1 H1 115.8(18) ?
C2 C1 H1 121.5(18) ?
C3 C2 C1 119.9(3) ?
C3 C2 H2 122.4(18) ?
C1 C2 H2 117.7(19) ?
C2 C3 C4 119.9(3) ?
C2 C3 H3 122(2) ?
C4 C3 H3 118(2) ?
C12 C4 C3 116.4(3) ?
C12 C4 C5 118.9(3) ?
C3 C4 C5 124.7(3) ?
C6 C5 C4 121.6(3) ?
C6 C5 H4 120(2) ?
C4 C5 H4 118(2) ?
C5 C6 C7 121.4(3) ?
C5 C6 H5 122.2(19) ?
C7 C6 H5 116.4(19) ?
C11 C7 C8 117.1(3) ?
C11 C7 C6 118.4(3) ?
C8 C7 C6 124.4(3) ?
C9 C8 C7 119.9(3) ?
C9 C8 H6 120(2) ?
C7 C8 H6 120(2) ?
C8 C9 C10 119.4(3) ?
C8 C9 H7 119.1(16) ?
C10 C9 H7 121.4(16) ?
N2 C10 C9 123.1(3) ?
N2 C10 H8 116.9(16) ?
C9 C10 H8 119.9(16) ?
N2 C11 C7 122.7(2) ?
N2 C11 C12 117.1(2) ?
C7 C11 C12 120.2(2) ?
N1 C12 C4 122.8(2) ?
N1 C12 C11 117.8(2) ?
C4 C12 C11 119.4(2) ?
N3 C13 C14 123.9(3) ?
N3 C13 H9 116.0(17) ?
C14 C13 H9 120.0(17) ?
C15 C14 C13 118.9(3) ?
C15 C14 H10 122.5(19) ?
C13 C14 H10 118.4(19) ?
C14 C15 C16 120.2(3) ?
C14 C15 H11 123(2) ?
C16 C15 H11 116(2) ?
C15 C16 C24 116.6(3) ?
C15 C16 C17 124.2(3) ?
C24 C16 C17 119.2(3) ?
C18 C17 C16 121.6(3) ?
C18 C17 H12 121(2) ?
C16 C17 H12 118(2) ?
C17 C18 C19 121.3(3) ?
C17 C18 H13 121(2) ?
C19 C18 H13 118(2) ?
C23 C19 C20 116.4(3) ?
C23 C19 C18 119.3(3) ?
C20 C19 C18 124.3(3) ?
C21 C20 C19 120.3(3) ?
C21 C20 H14 125(2) ?
C19 C20 H14 115(2) ?
C20 C21 C22 119.9(4) ?
C20 C21 H15 128(2) ?
C22 C21 H15 112(2) ?
N4 C22 C21 122.1(3) ?
N4 C22 H16 114.7(16) ?
C21 C22 H16 123.1(16) ?
N4 C23 C19 123.3(3) ?
N4 C23 C24 117.6(2) ?
C19 C23 C24 119.1(3) ?
N3 C24 C16 123.2(3) ?
N3 C24 C23 117.2(2) ?
C16 C24 C23 119.5(2) ?
N5 C25 N6 172.2(3) ?
N7 C26 N6 173.1(3) ?
N8 C27 N9 172.1(3) ?
N10 C28 N9 171.8(4) ?
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
Zn1 N5 . 2.075(3) y
Zn1 N8 . 2.081(2) y
Zn1 N4 . 2.148(2) y
Zn1 N2 . 2.1498(19) y
Zn1 N1 . 2.2217(19) y
Zn1 N3 . 2.246(2) y
N1 C1 . 1.323(3) ?
N1 C12 . 1.357(3) ?
N2 C10 . 1.342(3) ?
N2 C11 . 1.353(3) ?
N3 C13 . 1.328(3) ?
N3 C24 . 1.353(3) ?
N4 C22 . 1.329(3) ?
N4 C23 . 1.360(3) ?
N5 C25 . 1.127(3) ?
N6 C25 . 1.280(4) ?
N6 C26 . 1.304(4) ?
N7 C26 . 1.126(3) ?
N8 C27 . 1.140(3) ?
N9 C27 . 1.289(4) ?
N9 C28 . 1.300(4) ?
N10 C28 . 1.123(4) ?
C1 C2 . 1.390(4) ?
C1 H1 . .97(3) ?
C2 C3 . 1.345(5) ?
C2 H2 . .96(3) ?
C3 C4 . 1.420(4) ?
C3 H3 . .89(3) ?
C4 C12 . 1.404(3) ?
C4 C5 . 1.432(4) ?
C5 C6 . 1.335(5) ?
C5 H4 . .98(4) ?
C6 C7 . 1.437(4) ?
C6 H5 . .94(3) ?
C7 C11 . 1.405(3) ?
C7 C8 . 1.410(4) ?
C8 C9 . 1.355(4) ?
C8 H6 . .94(3) ?
C9 C10 . 1.381(4) ?
C9 H7 . .97(3) ?
C10 H8 . .95(3) ?
C11 C12 . 1.435(3) ?
C13 C14 . 1.386(4) ?
C13 H9 . .97(3) ?
C14 C15 . 1.351(5) ?
C14 H10 . .97(3) ?
C15 C16 . 1.406(4) ?
C15 H11 . .86(3) ?
C16 C24 . 1.407(4) ?
C16 C17 . 1.420(4) ?
C17 C18 . 1.332(5) ?
C17 H12 . .94(3) ?
C18 C19 . 1.435(5) ?
C18 H13 . .88(3) ?
C19 C23 . 1.399(4) ?
C19 C20 . 1.404(4) ?
C20 C21 . 1.344(5) ?
C20 H14 . .91(3) ?
C21 C22 . 1.395(5) ?
C21 H15 . .82(3) ?
C22 H16 . .93(2) ?
C23 C24 . 1.448(4) ?
