#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000432.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_4000432
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0493997
_journal_year                    2004
_chemical_formula_moiety         'C15 H19 N O Zn'
_chemical_formula_sum            'C15 H19 N O Zn'
_chemical_formula_weight         294.68
_chemical_name_common            '(7) Zn(DMP)(Et)(py)2'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.259(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.628(9)
_cell_length_b                   11.750(12)
_cell_length_c                   14.070(14)
_cell_measurement_reflns_used    857
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      22.92
_cell_measurement_theta_min      2.26
_cell_volume                     1422(3)
_diffrn_ambient_temperature      168(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6527
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.714
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0615P)²+7.0152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2172
_reflns_number_gt                1736
_reflns_number_total             2505
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'NONE' changed to 'none' 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_sg_symbol_H-M      P21/n
_cod_database_code               4000432
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
Zn1 Zn 0.11049(14) 0.48440(8) 0.58875(7) 0.0569(4) Uani 1 1 d . . .
N1 N 0.2717(8) 0.3668(6) 0.5369(5) 0.0516(18) Uani 1 1 d . . .
O1 O 0.0865(7) 0.5853(4) 0.4742(4) 0.0490(15) Uani 1 1 d . . .
C1 C 0.1278(9) 0.6932(6) 0.4528(5) 0.0409(18) Uani 1 1 d . . .
C2 C 0.1932(9) 0.7137(7) 0.3655(6) 0.0429(19) Uani 1 1 d . . .
C3 C 0.2308(10) 0.8249(8) 0.3430(7) 0.058(2) Uani 1 1 d . . .
H3A H 0.2735 0.8402 0.2840 0.069 Uiso 1 1 calc R . .
C4 C 0.2074(12) 0.9133(8) 0.4043(8) 0.064(3) Uani 1 1 d . . .
H4A H 0.2346 0.9888 0.3880 0.077 Uiso 1 1 calc R . .
C5 C 0.1455(10) 0.8920(7) 0.4877(7) 0.056(2) Uani 1 1 d . . .
H5A H 0.1294 0.9540 0.5292 0.068 Uiso 1 1 calc R . .
C6 C 0.1039(9) 0.7826(7) 0.5161(6) 0.0420(19) Uani 1 1 d . . .
C7 C 0.2256(12) 0.6201(8) 0.2980(6) 0.066(3) Uani 1 1 d . . .
H7A H 0.1931 0.5472 0.3240 0.099 Uiso 1 1 calc R . .
H7B H 0.3372 0.6177 0.2892 0.099 Uiso 1 1 calc R . .
H7C H 0.1679 0.6338 0.2364 0.099 Uiso 1 1 calc R . .
C8 C 0.0325(13) 0.7636(8) 0.6077(7) 0.066(3) Uani 1 1 d . . .
H8A H 0.0114 0.6823 0.6153 0.100 Uiso 1 1 calc R . .
H8B H -0.0650 0.8064 0.6077 0.100 Uiso 1 1 calc R . .
H8C H 0.1041 0.7897 0.6606 0.100 Uiso 1 1 calc R . .
C9 C 0.2843(14) 0.2643(8) 0.5760(7) 0.070(3) Uani 1 1 d . . .
H9A H 0.2256 0.2479 0.6289 0.084 Uiso 1 1 calc R . .
C10 C 0.3782(12) 0.1806(9) 0.5436(7) 0.067(3) Uani 1 1 d . . .
H10A H 0.3810 0.1072 0.5720 0.080 Uiso 1 1 calc R . .
C11 C 0.4661(12) 0.2041(12) 0.4711(9) 0.091(4) Uani 1 1 d . . .
H11A H 0.5353 0.1489 0.4489 0.109 Uiso 1 1 calc R . .
C12 C 0.4532(14) 0.3080(13) 0.4308(10) 0.118(6) Uani 1 1 d . . .
H12A H 0.5112 0.3256 0.3779 0.141 Uiso 1 1 calc R . .
C13 C 0.3582(12) 0.3879(10) 0.4652(9) 0.083(4) Uani 1 1 d . . .
H13A H 0.3538 0.4613 0.4368 0.099 Uiso 1 1 calc R . .
C14 C 0.1616(13) 0.5032(9) 0.7270(6) 0.072(3) Uani 1 1 d . . .
H14A H 0.0851 0.5556 0.7527 0.087 Uiso 1 1 calc R . .
H14B H 0.1514 0.4285 0.7586 0.087 Uiso 1 1 calc R . .
C15 C 0.3201(14) 0.5481(10) 0.7517(7) 0.079(3) Uani 1 1 d . . .
H15A H 0.3374 0.5554 0.8210 0.118 Uiso 1 1 calc R . .
H15B H 0.3307 0.6229 0.7221 0.118 Uiso 1 1 calc R . .
H15C H 0.3970 0.4958 0.7282 0.118 Uiso 1 1 calc R . .
