#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000440.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_4000440
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0493997
_journal_year                    2004
_chemical_formula_moiety         'C34 H44 N2 O2 Zn'
_chemical_formula_sum            'C34 H44 N2 O2 Zn'
_chemical_formula_weight         578.08
_chemical_name_common            '(11) Zn(DIP)2(py)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                 101.762(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.573(5)
_cell_length_b                   10.764(3)
_cell_length_c                   19.106(6)
_cell_measurement_reflns_used    3169
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.44
_cell_volume                     3135.5(16)
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8139
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.814
_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    1.225
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0338
_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)+(0.0323P)²+2.8629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                2425
_reflns_number_total             2837
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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               4000440
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 0.0000 0.41823(3) 0.7500 0.02583(13) Uani 1 2 d S . .
O1 O 0.10942(9) 0.48862(13) 0.79227(7) 0.0296(3) Uani 1 1 d . . .
N1 N 0.03054(11) 0.28979(16) 0.67822(9) 0.0274(4) Uani 1 1 d . . .
C1 C 0.12259(13) 0.6061(2) 0.81545(11) 0.0272(5) Uani 1 1 d . . .
C2 C 0.13256(13) 0.6319(2) 0.88963(11) 0.0301(5) Uani 1 1 d . . .
C3 C 0.15098(14) 0.7527(2) 0.91348(12) 0.0363(6) Uani 1 1 d . . .
H3 H 0.1586 0.7704 0.9631 0.044 Uiso 1 1 calc R . .
C4 C 0.15850(15) 0.8477(2) 0.86645(13) 0.0393(6) Uani 1 1 d . . .
H4 H 0.1715 0.9297 0.8838 0.047 Uiso 1 1 calc R . .
C5 C 0.14703(14) 0.8232(2) 0.79395(13) 0.0358(5) Uani 1 1 d . . .
H5 H 0.1511 0.8892 0.7618 0.043 Uiso 1 1 calc R . .
C6 C 0.12963(13) 0.7031(2) 0.76753(11) 0.0300(5) Uani 1 1 d . . .
C7 C 0.12363(15) 0.6734(2) 0.68872(11) 0.0339(5) Uani 1 1 d . . .
H7 H 0.0805 0.6041 0.6759 0.041 Uiso 1 1 calc R . .
C8 C 0.21215(17) 0.6268(3) 0.67745(13) 0.0509(7) Uani 1 1 d . . .
H8A H 0.2559 0.6929 0.6897 0.076 Uiso 1 1 calc R . .
H8B H 0.2073 0.6031 0.6273 0.076 Uiso 1 1 calc R . .
H8C H 0.2302 0.5546 0.7081 0.076 Uiso 1 1 calc R . .
C9 C 0.09207(17) 0.7813(3) 0.63873(13) 0.0477(7) Uani 1 1 d . . .
H9A H 0.1361 0.8475 0.6465 0.072 Uiso 1 1 calc R . .
H9B H 0.0367 0.8131 0.6483 0.072 Uiso 1 1 calc R . .
H9C H 0.0830 0.7527 0.5891 0.072 Uiso 1 1 calc R . .
C10 C 0.12464(15) 0.5255(2) 0.93997(11) 0.0341(5) Uani 1 1 d . . .
H10 H 0.0744 0.4724 0.9161 0.041 Uiso 1 1 calc R . .
C11 C 0.20698(16) 0.4444(3) 0.95274(13) 0.0455(6) Uani 1 1 d . . .
H11A H 0.2196 0.4186 0.9067 0.068 Uiso 1 1 calc R . .
H11B H 0.1974 0.3707 0.9803 0.068 Uiso 1 1 calc R . .
H11C H 0.2567 0.4919 0.9794 0.068 Uiso 1 1 calc R . .
C12 C 0.10493(16) 0.5684(3) 1.01165(12) 0.0436(6) Uani 1 1 d . . .
H12A H 0.1568 0.6096 1.0398 0.065 Uiso 1 1 calc R . .
H12B H 0.0898 0.4963 1.0380 0.065 Uiso 1 1 calc R . .
H12C H 0.0556 0.6268 1.0029 0.065 Uiso 1 1 calc R . .
C13 C -0.03308(15) 0.2218(2) 0.63757(12) 0.0405(6) Uani 1 1 d . . .
H13 H -0.0924 0.2386 0.6395 0.049 Uiso 1 1 calc R . .
C14 C -0.01536(18) 0.1288(3) 0.59329(14) 0.0485(7) Uani 1 1 d . . .
H14 H -0.0617 0.0830 0.5646 0.058 Uiso 1 1 calc R . .
C15 C 0.07090(18) 0.1032(2) 0.59123(13) 0.0439(6) Uani 1 1 d . . .
H15 H 0.0848 0.0382 0.5618 0.053 Uiso 1 1 calc R . .
C16 C 0.13649(16) 0.1726(2) 0.63227(12) 0.0408(6) Uani 1 1 d . . .
H16 H 0.1963 0.1572 0.6313 0.049 Uiso 1 1 calc R . .
C17 C 0.11353(14) 0.2651(2) 0.67490(11) 0.0323(5) Uani 1 1 d . . .
H17 H 0.1588 0.3133 0.7031 0.039 Uiso 1 1 calc R . .
