#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:55:34 +0300 (Fri, 06 May 2016) $
#$Revision: 182749 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/90/7039025.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_7039025
loop_
_publ_author_name
'Wróbel, Zbigniew'
'Justyniak, Iwona'
'Dranka, Izabela'
'Lewiński, Janusz'
_publ_section_title
;
 Structural diversity of alkylzinc complexes with pyrrole-based
 N,O-ligands: from molecular complexes to coordination polymers.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7240
_journal_page_last               7243
_journal_paper_doi               10.1039/c6dt00674d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C8 H11 N O2 Zn'
_chemical_formula_weight         218.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-29 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.358(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5170(6)
_cell_length_b                   6.2320(3)
_cell_length_c                   8.7800(6)
_cell_measurement_reflns_used    1823
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.51
_cell_volume                     430.99(5)
_computing_cell_refinement       'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction        'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_molecular_graphics    'Diamond Version 3.i'
_computing_publication_material
'WinGX - Version 2014.1, L>J> Farrugia (2012), J.Appl. Cryst. 45, 849-854'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1818
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.599
_diffrn_reflns_theta_min         2.508
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.804
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       needle
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.450
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0211P)²+1.2101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                932
_reflns_number_total             1068
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00674d2.cif
_cod_data_source_block           shelx_comp1
_cod_depositor_comments
'Adding full bibliography for 7039025--7039027.cif.'
_cod_database_code               7039025
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 1.3077(5) 0.2500 0.4652(5) 0.0162(8) Uani 1 2 d S T P
H1A H 1.3794 0.1215 0.4758 0.019 Uiso 0.5 1 calc R U P
H1B H 1.3794 0.3785 0.4758 0.019 Uiso 0.5 1 calc R U P
C2 C 1.2394(5) 0.2500 0.6035(5) 0.0220(9) Uani 1 2 d S T P
H2A H 1.3346 0.2500 0.7104 0.033 Uiso 1 2 calc R U P
H2B H 1.1699 0.3784 0.5942 0.033 Uiso 0.5 1 calc R U P
H2C H 1.1699 0.1216 0.5942 0.033 Uiso 0.5 1 calc R U P
C3 C 1.0342(5) 0.2500 -0.1241(5) 0.0142(8) Uani 1 2 d S T P
H3 H 1.1443 0.2500 -0.1277 0.017 Uiso 1 2 calc R U P
C4 C 0.8833(5) 0.2500 -0.2619(5) 0.0191(8) Uani 1 2 d S T P
H4 H 0.8716 0.2500 -0.3738 0.023 Uiso 1 2 calc R U P
C5 C 0.7509(5) 0.2500 -0.2026(5) 0.0181(8) Uani 1 2 d S T P
H5 H 0.6324 0.2500 -0.2666 0.022 Uiso 1 2 calc R U P
C6 C 0.8283(5) 0.2500 -0.0323(5) 0.0117(7) Uani 1 2 d S T P
C7 C 0.7678(5) 0.2500 0.1000(5) 0.0146(8) Uani 1 2 d S T P
C8 C 0.5320(5) 0.2500 0.1814(5) 0.0225(9) Uani 1 2 d S T P
H8A H 0.5217 0.1019 0.2140 0.034 Uiso 0.5 1 calc R U P
H8B H 0.4199 0.3182 0.1403 0.034 Uiso 0.5 1 calc R U P
H8C H 0.6087 0.3299 0.2769 0.034 Uiso 0.5 1 calc R U P
O1 O 0.8659(3) 0.2500 0.2464(3) 0.0221(7) Uani 1 2 d S T P
O2 O 0.5998(3) 0.2500 0.0524(3) 0.0186(6) Uani 1 2 d S T P
N1 N 1.0029(4) 0.2500 0.0152(4) 0.0136(7) Uani 1 2 d S T P
Zn1 Zn 1.12424(6) 0.2500 0.25092(6) 0.0351(2) Uani 1 2 d S T P
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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 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_site_symmetry_3
C2 C1 Zn1 111.1(3) .
C2 C1 H1A 109.4 .
Zn1 C1 H1A 109.4 .
C2 C1 H1B 109.4 .
Zn1 C1 H1B 109.4 .
H1A C1 H1B 108.0 .
C1 C2 H2A 109.5 .
C1 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
C1 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
N1 C3 C4 110.7(3) .
N1 C3 H3 124.7 .
C4 C3 H3 124.7 .
C3 C4 C5 106.5(3) .
C3 C4 H4 126.8 .
C5 C4 H4 126.8 .
C6 C5 C4 106.2(3) .
C6 C5 H5 126.9 .
C4 C5 H5 126.9 .
N1 C6 C5 110.0(3) .
N1 C6 C7 115.5(3) .
C5 C6 C7 134.5(4) .
O1 C7 O2 123.2(3) .
O1 C7 C6 122.0(3) .
O2 C7 C6 114.8(3) .
O2 C8 H8A 109.5 .
O2 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
O2 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C7 O1 Zn1 107.3(2) .
C7 O2 C8 117.0(3) .
C3 N1 C6 106.7(3) .
C3 N1 Zn1 139.8(3) .
C6 N1 Zn1 113.5(2) .
N1 Zn1 C1 161.37(15) .
N1 Zn1 O1 81.70(12) .
C1 Zn1 O1 116.93(14) .
N1 Zn1 C4 83.08(9) 2
C1 Zn1 C4 115.22(11) 2
O1 Zn1 C4 10.384(9) 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.533(5) .
C1 Zn1 1.935(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 N1 1.347(5) .
C3 C4 1.390(5) .
C3 H3 0.9500 .
C4 C5 1.410(5) .
C4 H4 0.9500 .
C5 C6 1.386(5) .
C5 H5 0.9500 .
C6 N1 1.383(5) .
C6 C7 1.439(5) .
C7 O1 1.238(5) .
C7 O2 1.329(4) .
C8 O2 1.454(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
O1 Zn1 2.185(3) .
N1 Zn1 1.930(3) .
Zn1 C4 17.416(4) 2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N1 C3 C4 C5 0.000(0)
C3 C4 C5 C6 0.000(0)
C4 C5 C6 N1 0.000(0)
C4 C5 C6 C7 180.000(1)
N1 C6 C7 O1 0.000(0)
C5 C6 C7 O1 180.000(1)
N1 C6 C7 O2 180.0
C5 C6 C7 O2 0.000(0)
O2 C7 O1 Zn1 180.000(0)
C6 C7 O1 Zn1 0.000(0)
O1 C7 O2 C8 0.000(0)
C6 C7 O2 C8 180.000(0)
C4 C3 N1 C6 0.000(0)
C4 C3 N1 Zn1 180.000(1)
C5 C6 N1 C3 0.000(0)
C7 C6 N1 C3 180.000(0)
C5 C6 N1 Zn1 180.000(0)
C7 C6 N1 Zn1 0.000(0)
