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#$Date: 2016-03-25 14:16:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179888 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/84/7018485.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_7018485
loop_
_publ_author_name
'Zurawski, Alexander'
'Rybak, J-Christoph'
'Meyer, Larissa V.'
'Matthes, Philipp R.'
'Stepanenko, Vladimir'
'Dannenbauer, Nicole'
'Würthner, Frank'
'Müller-Buschbaum, Klaus'
_publ_section_title
;
 Alkaline earth imidazolate coordination polymers by solvent free melt
 synthesis as potential host lattices for rare earth photoluminescence:
 (x)(∞ )[AE(Im)(2)(ImH)(2-3)], Mg, Ca, Sr, Ba, x = 1-2.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4067
_journal_page_last               4078
_journal_paper_doi               10.1039/c2dt12047j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C12 H14 N8 Sr'
_chemical_formula_weight         357.93
_chemical_name_common
;
Strontium(II)-imidazolo-imidazolate network
;
_chemical_name_systematic
;
Bis-imidazolo-di-imidazolato-Strontium(II)
;
_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                 95.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.562(2)
_cell_length_b                   10.559(2)
_cell_length_c                   13.894(3)
_cell_measurement_reflns_used    7634
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      52.62
_cell_measurement_theta_min      7.72
_cell_volume                     1542.9(5)
_computing_cell_refinement       'BRUKER SOFTWARE'
_computing_data_collection       'BRUKER SOFTWARE'
_computing_data_reduction        'BRUKER SOFTWARE'
_computing_molecular_graphics    POVRAY
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'OXford Xcalibur'
_diffrn_measurement_method       '1.5 deg omega and theta 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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7634
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         3.86
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.501
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelike
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.773
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.773
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0290
_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)+(0.0166P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                1825
_reflns_number_total             3115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12047j.txt
_cod_data_source_block           3
_cod_original_cell_volume        1543.0(5)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7018485
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
Sr1 Sr 0.49539(3) 0.71067(2) 0.74856(3) 0.01531(7) Uani 1 1 d
N2 N 0.8384(2) 0.4000(2) 0.74520(17) 0.0232(6) Uani 1 1 d
N5 N 0.4550(2) 0.7345(3) 0.55929(19) 0.0288(7) Uani 1 1 d
N6 N 0.3535(3) 0.7281(3) 0.4145(2) 0.0336(7) Uani 1 1 d
N3 N 0.3285(2) 0.5283(2) 0.72365(18) 0.0255(7) Uani 1 1 d
N4 N 0.1778(2) 0.3753(2) 0.71324(18) 0.0270(7) Uani 1 1 d
C6 C 0.3710(3) 0.4255(3) 0.6763(2) 0.0287(8) Uani 1 1 d
N1 N 0.6864(2) 0.5513(2) 0.74548(18) 0.0220(7) Uani 1 1 d
N7 N 0.5292(2) 0.6932(3) 0.93946(19) 0.0288(7) Uani 1 1 d
C2 C 0.8576(3) 0.4894(3) 0.6765(2) 0.0247(8) Uani 1 1 d
C12 C 0.4811(3) 0.7740(4) 1.0048(3) 0.0382(10) Uani 1 1 d
C4 C 0.2122(3) 0.4915(3) 0.7422(2) 0.0250(8) Uani 1 1 d
C8 C 0.4320(3) 0.8280(4) 0.4149(3) 0.0335(9) Uani 1 1 d
C9 C 0.4944(3) 0.8315(3) 0.5034(3) 0.0324(9) Uani 1 1 d
C1 C 0.7345(3) 0.4430(3) 0.7834(2) 0.0228(7) Uani 1 1 d
C7 C 0.3699(3) 0.6742(3) 0.5017(3) 0.0347(10) Uani 1 1 d
N8 N 0.6071(3) 0.6465(4) 1.0858(2) 0.0465(9) Uani 1 1 d
C11 C 0.5289(4) 0.7452(4) 1.0945(3) 0.0395(10) Uani 1 1 d
C10 C 0.6057(4) 0.6191(4) 0.9927(3) 0.0432(11) Uani 1 1 d
C5 C 0.2811(3) 0.3347(3) 0.6702(2) 0.0275(8) Uani 1 1 d
C3 C 0.7665(3) 0.5787(3) 0.6760(2) 0.0282(8) Uani 1 1 d
H7 H 0.326(2) 0.604(3) 0.5168(19) 0.026(9) Uiso 1 1 d
H3 H 0.755(2) 0.650(3) 0.6346(19) 0.037(9) Uiso 1 1 d
H5 H 0.283(3) 0.259(3) 0.641(2) 0.028(9) Uiso 1 1 d
H4 H 0.164(2) 0.542(2) 0.7778(17) 0.012(8) Uiso 1 1 d
H9 H 0.547(2) 0.886(2) 0.5255(19) 0.022(9) Uiso 1 1 d
H12 H 0.425(3) 0.836(3) 0.988(2) 0.040(10) Uiso 1 1 d
H2 H 0.922(2) 0.483(2) 0.6345(17) 0.022(8) Uiso 1 1 d
H11 H 0.519(3) 0.783(3) 1.149(2) 0.041(10) Uiso 1 1 d
H6 H 0.303(3) 0.705(3) 0.372(2) 0.041(11) Uiso 1 1 d
H6A H 0.441(3) 0.423(3) 0.6536(19) 0.025(9) Uiso 1 1 d
H1 H 0.697(2) 0.404(2) 0.8357(18) 0.019(8) Uiso 1 1 d
H10 H 0.637(3) 0.548(3) 0.965(2) 0.074(14) Uiso 1 1 d
H8A H 0.437(3) 0.882(3) 0.3655(19) 0.034(9) Uiso 1 1 d
H8 H 0.644(3) 0.610(3) 1.126(2) 0.045(13) 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'
Sr Sr -1.5307 3.2498 '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
N3 Sr1 N4 92.33(8) . 2_556
N3 Sr1 N1 92.03(8) . .
N4 Sr1 N1 168.85(8) 2_556 .
N3 Sr1 N5 83.86(8) . .
N4 Sr1 N5 95.00(8) 2_556 .
N1 Sr1 N5 95.66(8) . .
N3 Sr1 N7 96.22(8) . .
N4 Sr1 N7 82.84(8) 2_556 .
N1 Sr1 N7 86.50(9) . .
N5 Sr1 N7 177.83(9) . .
N3 Sr1 N2 174.23(8) . 2_656
N4 Sr1 N2 88.03(8) 2_556 2_656
N1 Sr1 N2 88.65(8) . 2_656
N5 Sr1 N2 90.36(8) . 2_656
N7 Sr1 N2 89.55(8) . 2_656
N3 Sr1 C6 21.59(7) . .
N4 Sr1 C6 112.97(8) 2_556 .
N1 Sr1 C6 72.83(8) . .
N5 Sr1 C6 76.57(8) . .
N7 Sr1 C6 104.27(8) . .
N2 Sr1 C6 155.85(8) 2_656 .
N3 Sr1 C3 103.52(8) . .
N4 Sr1 C3 162.18(8) 2_556 .
N1 Sr1 C3 21.57(7) . .
N5 Sr1 C3 78.92(8) . .
N7 Sr1 C3 103.14(9) . .
N2 Sr1 C3 75.38(8) 2_656 .
C6 Sr1 C3 82.15(8) . .
C1 N2 C2 102.7(3) . .
C1 N2 Sr1 143.5(2) . 2_646
C2 N2 Sr1 113.69(19) . 2_646
C7 N5 C9 104.1(3) . .
C7 N5 Sr1 126.9(2) . .
C9 N5 Sr1 127.3(2) . .
C7 N6 C8 107.6(3) . .
C4 N3 C6 102.2(3) . .
C4 N3 Sr1 144.1(2) . .
C6 N3 Sr1 113.7(2) . .
C4 N4 C5 102.5(3) . .
C4 N4 Sr1 136.7(2) . 2_546
C5 N4 Sr1 119.0(2) . 2_546
C5 C6 N3 109.6(3) . .
C5 C6 Sr1 154.2(3) . .
N3 C6 Sr1 44.73(15) . .
C1 N1 C3 102.7(3) . .
C1 N1 Sr1 143.5(2) . .
C3 N1 Sr1 113.63(19) . .
C10 N7 C12 104.2(3) . .
C10 N7 Sr1 128.9(2) . .
C12 N7 Sr1 126.4(2) . .
C3 C2 N2 109.5(3) . .
C11 C12 N7 110.1(3) . .
N4 C4 N3 116.1(3) . .
C9 C8 N6 106.1(3) . .
C8 C9 N5 110.5(3) . .
N2 C1 N1 115.4(3) . .
N5 C7 N6 111.7(3) . .
C10 N8 C11 107.8(3) . .
C12 C11 N8 105.9(3) . .
N7 C10 N8 111.9(4) . .
C6 C5 N4 109.7(3) . .
C2 C3 N1 109.7(3) . .
C2 C3 Sr1 154.4(3) . .
N1 C3 Sr1 44.81(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 N3 2.613(2) .
Sr1 N4 2.613(2) 2_556
Sr1 N1 2.630(2) .
Sr1 N5 2.637(3) .
Sr1 N7 2.650(3) .
Sr1 N2 2.656(2) 2_656
Sr1 C6 3.399(4) .
Sr1 C3 3.419(3) .
N2 C1 1.341(3) .
N2 C2 1.371(4) .
N2 Sr1 2.656(2) 2_646
N5 C7 1.312(4) .
N5 C9 1.373(4) .
N6 C7 1.336(4) .
N6 C8 1.342(4) .
N3 C4 1.336(4) .
N3 C6 1.366(4) .
N4 C4 1.331(4) .
N4 C5 1.360(4) .
N4 Sr1 2.613(2) 2_546
C6 C5 1.347(4) .
N1 C1 1.340(3) .
N1 C3 1.372(4) .
N7 C10 1.305(4) .
N7 C12 1.376(4) .
C2 C3 1.346(4) .
C12 C11 1.336(5) .
C8 C9 1.340(5) .
N8 C10 1.324(4) .
N8 C11 1.343(4) .
