#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000433.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_4000433
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0493997
_journal_year                    2004
_chemical_formula_moiety         'C24 H32 N2 O Zn'
_chemical_formula_sum            'C24 H32 N2 O Zn'
_chemical_formula_weight         429.89
_chemical_name_common            '(8) Zn(DIP)(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                 94.455(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9458(11)
_cell_length_b                   17.864(2)
_cell_length_c                   14.3718(17)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.60
_cell_volume                     2289.7(5)
_diffrn_ambient_temperature      203(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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15804
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.088
_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    1.247
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0425P)²+0.9609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                3753
_reflns_number_total             4116
_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               4000433
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 0.03902(2) 0.760896(12) 0.019022(15) 0.02927(9) Uani 1 1 d . . .
N1 N -0.14172(17) 0.79811(9) 0.09759(11) 0.0340(4) Uani 1 1 d . . .
N2 N -0.09598(17) 0.69722(8) -0.08124(11) 0.0297(3) Uani 1 1 d . . .
O1 O 0.08517(14) 0.67624(7) 0.09994(9) 0.0315(3) Uani 1 1 d . . .
C1 C -0.2144(3) 0.75141(12) 0.15076(17) 0.0437(5) Uani 1 1 d . . .
H1 H -0.1846 0.7010 0.1537 0.052 Uiso 1 1 calc R . .
C2 C -0.3313(3) 0.77374(14) 0.20160(18) 0.0532(6) Uani 1 1 d . . .
H2 H -0.3797 0.7393 0.2385 0.064 Uiso 1 1 calc R . .
C3 C -0.3755(3) 0.84725(14) 0.19713(18) 0.0547(6) Uani 1 1 d . . .
H3 H -0.4546 0.8640 0.2311 0.066 Uiso 1 1 calc R . .
C4 C -0.3024(3) 0.89605(14) 0.14229(18) 0.0552(6) Uani 1 1 d . . .
H4 H -0.3312 0.9466 0.1378 0.066 Uiso 1 1 calc R . .
C5 C -0.1865(2) 0.86954(12) 0.09403(15) 0.0425(5) Uani 1 1 d . . .
H5 H -0.1365 0.9032 0.0569 0.051 Uiso 1 1 calc R . .
C6 C -0.1231(2) 0.62425(10) -0.06870(13) 0.0342(4) Uani 1 1 d . . .
H6 H -0.0758 0.6002 -0.0162 0.041 Uiso 1 1 calc R . .
C7 C -0.2172(2) 0.58311(11) -0.12931(14) 0.0385(5) Uani 1 1 d . . .
H7 H -0.2338 0.5321 -0.1182 0.046 Uiso 1 1 calc R . .
C8 C -0.2865(2) 0.61797(12) -0.20660(14) 0.0399(5) Uani 1 1 d . . .
H8 H -0.3515 0.5911 -0.2489 0.048 Uiso 1 1 calc R . .
C9 C -0.2590(2) 0.69307(12) -0.22096(14) 0.0379(5) Uani 1 1 d . . .
H9 H -0.3047 0.7182 -0.2731 0.046 Uiso 1 1 calc R . .
C10 C -0.1631(2) 0.73028(11) -0.15712(14) 0.0332(4) Uani 1 1 d . . .
H10 H -0.1438 0.7812 -0.1672 0.040 Uiso 1 1 calc R . .
C11 C 0.1442(3) 0.84670(12) -0.03566(15) 0.0433(5) Uani 1 1 d . . .
H11A H 0.2220 0.8261 -0.0727 0.052 Uiso 1 1 calc R . .
H11B H 0.0716 0.8724 -0.0791 0.052 Uiso 1 1 calc R . .
C12 C 0.2159(4) 0.90413(16) 0.0283(2) 0.0759(9) Uani 1 1 d . . .
H12A H 0.1426 0.9235 0.0684 0.114 Uiso 1 1 calc R . .
H12B H 0.2537 0.9447 -0.0081 0.114 Uiso 1 1 calc R . .
H12C H 0.2983 0.8816 0.0663 0.114 Uiso 1 1 calc R . .
C13 C 0.20676(19) 0.64056(9) 0.13524(12) 0.0261(4) Uani 1 1 d . . .
C14 C 0.3360(2) 0.63040(10) 0.08580(13) 0.0297(4) Uani 1 1 d . . .
C15 C 0.4608(2) 0.59517(11) 0.13082(15) 0.0360(4) Uani 1 1 d . . .
H15 H 0.5477 0.5894 0.0987 0.043 Uiso 1 1 calc R . .
C16 C 0.4607(2) 0.56842(11) 0.22098(14) 0.0366(4) Uani 1 1 d . . .
H16 H 0.5472 0.5462 0.2504 0.044 Uiso 1 1 calc R . .
C17 C 0.3318(2) 0.57483(10) 0.26727(13) 0.0325(4) Uani 1 1 d . . .
H17 H 0.3304 0.5552 0.3279 0.039 Uiso 1 1 calc R . .
C18 C 0.2042(2) 0.60961(9) 0.22646(12) 0.0278(4) Uani 1 1 d . . .
C19 C 0.3390(2) 0.65377(12) -0.01563(14) 0.0380(5) Uani 1 1 d . . .
H19 H 0.2427 0.6791 -0.0338 0.046 Uiso 1 1 calc R . .
C20 C 0.4648(3) 0.70935(16) -0.03111(18) 0.0575(6) Uani 1 1 d . . .
H20A H 0.4526 0.7537 0.0064 0.086 Uiso 1 1 calc R . .
H20B H 0.4607 0.7232 -0.0965 0.086 Uiso 1 1 calc R . .
H20C H 0.5609 0.6863 -0.0131 0.086 Uiso 1 1 calc R . .
C21 C 0.3490(3) 0.58556(15) -0.07849(16) 0.0584(6) Uani 1 1 d . . .
H21A H 0.4398 0.5579 -0.0602 0.088 Uiso 1 1 calc R . .
H21B H 0.3509 0.6017 -0.1428 0.088 Uiso 1 1 calc R . .
H21C H 0.2625 0.5536 -0.0725 0.088 Uiso 1 1 calc R . .
C22 C 0.0593(2) 0.61482(11) 0.27452(13) 0.0344(4) Uani 1 1 d . . .
H22 H 0.0214 0.6666 0.2657 0.041 Uiso 1 1 calc R . .
C23 C -0.0593(2) 0.56250(13) 0.22771(17) 0.0469(5) Uani 1 1 d . . .
H23A H -0.0713 0.5731 0.1614 0.070 Uiso 1 1 calc R . .
H23B H -0.1540 0.5703 0.2548 0.070 Uiso 1 1 calc R . .
H23C H -0.0277 0.5109 0.2373 0.070 Uiso 1 1 calc R . .
C24 C 0.0760(3) 0.60004(15) 0.37952(16) 0.0540(6) Uani 1 1 d . . .
H24A H 0.1077 0.5487 0.3908 0.081 Uiso 1 1 calc R . .
H24B H -0.0194 0.6082 0.4056 0.081 Uiso 1 1 calc R . .
H24C H 0.1504 0.6338 0.4089 0.081 Uiso 1 1 calc R . .
