#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000437.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_4000437
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0493997
_journal_year                    2004
_chemical_formula_moiety         'C26 H28 N2 O2 Zn'
_chemical_formula_sum            'C26 H28 N2 O2 Zn'
_chemical_formula_weight         465.87
_chemical_name_common            '(10) Zn(DMP)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                 108.743(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.232(3)
_cell_length_b                   12.391(3)
_cell_length_c                   14.194(3)
_cell_measurement_reflns_used    781
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.41
_cell_volume                     2370.5(10)
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6050
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.060
_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    1.305
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0294
_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)+(0.0310P)²+2.0458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                1906
_reflns_number_total             2124
_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               4000437
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 1.0000 0.06928(3) 0.7500 0.03004(12) Uani 1 2 d S . .
N1 N 0.93609(12) 0.17204(13) 0.63256(12) 0.0304(4) Uani 1 1 d . . .
O1 O 0.90615(10) -0.00561(11) 0.79562(10) 0.0342(3) Uani 1 1 d . . .
C1 C 0.94478(16) 0.15017(17) 0.54309(15) 0.0377(5) Uani 1 1 d . . .
H1 H 0.9792 0.0867 0.5358 0.045 Uiso 1 1 calc R . .
C2 C 0.90600(16) 0.21585(19) 0.46137(16) 0.0424(5) Uani 1 1 d . . .
H2 H 0.9120 0.1969 0.3987 0.051 Uiso 1 1 calc R . .
C3 C 0.85836(16) 0.30957(17) 0.47230(16) 0.0406(5) Uani 1 1 d . . .
H3 H 0.8318 0.3569 0.4175 0.049 Uiso 1 1 calc R . .
C4 C 0.84993(15) 0.33327(16) 0.56396(16) 0.0381(5) Uani 1 1 d . . .
H4 H 0.8177 0.3975 0.5734 0.046 Uiso 1 1 calc R . .
C5 C 0.88871(14) 0.26296(16) 0.64194(15) 0.0331(5) Uani 1 1 d . . .
H5 H 0.8817 0.2794 0.7047 0.040 Uiso 1 1 calc R . .
C6 C 0.81124(15) -0.02347(16) 0.74176(14) 0.0306(4) Uani 1 1 d . . .
C7 C 0.73560(16) 0.02273(17) 0.77238(16) 0.0360(5) Uani 1 1 d . . .
C8 C 0.63693(16) 0.0022(2) 0.71770(18) 0.0480(6) Uani 1 1 d . . .
H8 H 0.5857 0.0331 0.7384 0.058 Uiso 1 1 calc R . .
C9 C 0.61212(18) -0.0625(2) 0.63381(18) 0.0502(6) Uani 1 1 d . . .
H9 H 0.5445 -0.0749 0.5966 0.060 Uiso 1 1 calc R . .
C10 C 0.68642(18) -0.10870(19) 0.60483(17) 0.0467(6) Uani 1 1 d . . .
H10 H 0.6693 -0.1535 0.5475 0.056 Uiso 1 1 calc R . .
C11 C 0.78577(16) -0.09119(16) 0.65759(15) 0.0362(5) Uani 1 1 d . . .
C12 C 0.86737(18) -0.1446(2) 0.62832(18) 0.0501(6) Uani 1 1 d . . .
H12A H 0.8382 -0.1903 0.5698 0.075 Uiso 1 1 calc R . .
H12B H 0.9079 -0.1891 0.6836 0.075 Uiso 1 1 calc R . .
H12C H 0.9091 -0.0893 0.6125 0.075 Uiso 1 1 calc R . .
C13 C 0.7642(2) 0.0924(2) 0.86343(19) 0.0531(6) Uani 1 1 d . . .
H13A H 0.7043 0.1155 0.8777 0.080 Uiso 1 1 calc R . .
H13B H 0.8001 0.1560 0.8521 0.080 Uiso 1 1 calc R . .
H13C H 0.8069 0.0514 0.9201 0.080 Uiso 1 1 calc R . .
