#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000438.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_4000438
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0493997
_journal_year                    2004
_chemical_formula_moiety         'C24 H30 N4 O2 Zn'
_chemical_formula_sum            'C24 H30 N4 O2 Zn'
_chemical_formula_weight         471.89
_chemical_name_common            '(10a) Zn(DMP)2(MeIm)2'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.487(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.972(3)
_cell_length_b                   12.312(2)
_cell_length_c                   14.233(3)
_cell_measurement_reflns_used    777
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      21.74
_cell_measurement_theta_min      2.45
_cell_volume                     2347.6(8)
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5908
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.073
_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    1.335
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       roundish
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0377P)²+1.6165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                1726
_reflns_number_total             2108
_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      C2/c
_cod_database_code               4000438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.5000 0.54579(4) 0.7500 0.03130(18) Uani 1 2 d S . .
N1 N 0.56804(17) 0.64971(19) 0.85910(17) 0.0314(6) Uani 1 1 d . . .
N2 N 0.60005(17) 0.74390(18) 0.99568(17) 0.0316(6) Uani 1 1 d . . .
O1 O 0.40794(14) 0.46829(15) 0.80278(14) 0.0326(5) Uani 1 1 d . . .
C1 C 0.5554(2) 0.6554(2) 0.9471(2) 0.0346(7) Uani 1 1 d . . .
H1 H 0.5194 0.6036 0.9730 0.042 Uiso 1 1 calc R . .
C2 C 0.6432(2) 0.7982(2) 0.9348(2) 0.0352(7) Uani 1 1 d . . .
H2 H 0.6801 0.8640 0.9486 0.042 Uiso 1 1 calc R . .
C3 C 0.6234(2) 0.7403(2) 0.8512(2) 0.0342(7) Uani 1 1 d . . .
H3 H 0.6444 0.7589 0.7954 0.041 Uiso 1 1 calc R . .
C4 C 0.5991(3) 0.7773(3) 1.0939(2) 0.0468(9) Uani 1 1 d . . .
H4A H 0.5456 0.8303 1.0890 0.070 Uiso 1 1 calc R . .
H4B H 0.6634 0.8103 1.1280 0.070 Uiso 1 1 calc R . .
H4C H 0.5876 0.7137 1.1307 0.070 Uiso 1 1 calc R . .
C5 C 0.3111(2) 0.4571(2) 0.75383(19) 0.0270(6) Uani 1 1 d . . .
C6 C 0.2813(2) 0.3948(2) 0.6679(2) 0.0333(7) Uani 1 1 d . . .
C7 C 0.1794(2) 0.3849(3) 0.6204(2) 0.0397(8) Uani 1 1 d . . .
H7 H 0.1587 0.3440 0.5615 0.048 Uiso 1 1 calc R . .
C8 C 0.1081(2) 0.4329(2) 0.6568(2) 0.0425(8) Uani 1 1 d . . .
H8 H 0.0392 0.4254 0.6232 0.051 Uiso 1 1 calc R . .
C9 C 0.1379(2) 0.4914(2) 0.7419(2) 0.0385(8) Uani 1 1 d . . .
H9 H 0.0888 0.5237 0.7674 0.046 Uiso 1 1 calc R . .
C10 C 0.2384(2) 0.5048(2) 0.7920(2) 0.0310(7) Uani 1 1 d . . .
C11 C 0.3594(2) 0.3402(3) 0.6303(2) 0.0423(8) Uani 1 1 d . . .
H11A H 0.4032 0.3953 0.6148 0.063 Uiso 1 1 calc R . .
H11B H 0.3269 0.2987 0.5711 0.063 Uiso 1 1 calc R . .
H11C H 0.3990 0.2910 0.6806 0.063 Uiso 1 1 calc R . .
C12 C 0.2709(2) 0.5679(2) 0.8855(2) 0.0437(8) Uani 1 1 d . . .
H12A H 0.2121 0.5920 0.9042 0.066 Uiso 1 1 calc R . .
H12B H 0.3096 0.6313 0.8761 0.066 Uiso 1 1 calc R . .
H12C H 0.3124 0.5217 0.9372 0.066 Uiso 1 1 calc R . .
