#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:21:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180334 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/03/7200360.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_7200360
loop_
_publ_author_name
'Liu, Tianfu'
'Lü, Jian'
'Shi, Linxi'
'Guo, Zhengang'
'Cao, Rong'
_publ_section_title
;
 Conformation control of a flexible 1,4-phenylenediacetate ligand in
 coordination complexes: a rigidity-modulated strategy
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              583
_journal_paper_doi               10.1039/b813444h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C20 H18 Co N2 O4, O'
_chemical_formula_sum            'C20 H18 Co N2 O5'
_chemical_formula_weight         425.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.508(6)
_cell_angle_beta                 106.884(11)
_cell_angle_gamma                96.478(4)
_cell_formula_units_Z            2
_cell_length_a                   9.814(3)
_cell_length_b                   10.545(3)
_cell_length_c                   10.595(3)
_cell_measurement_reflns_used    1001
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.2039
_cell_volume                     937.6(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 99.4000
_diffrn_measured_fraction_theta_max 27.4835
_diffrn_measurement_device_type
;
Mercury2 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7054
_diffrn_reflns_theta_full        27.4835
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         4109
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1088P)²+0.1353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1918
_reflns_number_gt                3107
_reflns_number_total             4551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813444h.txt
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Multi-scan' changed
to 'multi-scan' 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      P-1
_cod_database_code               7200360
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co -0.12531(6) 0.04361(5) 0.33657(5) 0.0339(2) Uani 1 1 d . . .
C1 C 0.1993(5) 0.1167(4) 0.4834(4) 0.0388(9) Uani 1 1 d . . .
C2 C 0.3594(5) 0.1866(4) 0.5130(5) 0.0442(10) Uani 1 1 d . . .
H2A H 0.3740 0.1675 0.4194 0.053 Uiso 1 1 calc R . .
H2B H 0.4293 0.1488 0.5683 0.053 Uiso 1 1 calc R . .
C3 C 0.3843(4) 0.3485(4) 0.6043(4) 0.0369(8) Uani 1 1 d . . .
C4 C 0.3585(5) 0.4392(4) 0.5409(5) 0.0440(10) Uani 1 1 d . . .
H4 H 0.3278 0.4025 0.4373 0.053 Uiso 1 1 calc R . .
C5 C 0.3758(5) 0.5848(4) 0.6240(5) 0.0458(10) Uani 1 1 d . . .
H5 H 0.3543 0.6420 0.5736 0.055 Uiso 1 1 calc R . .
C6 C 0.4220(5) 0.6483(4) 0.7740(5) 0.0421(9) Uani 1 1 d . . .
C7 C 0.4475(5) 0.5572(4) 0.8386(5) 0.0493(11) Uani 1 1 d . . .
H7 H 0.4771 0.5943 0.9422 0.059 Uiso 1 1 calc R . .
C8 C 0.4311(5) 0.4105(5) 0.7557(5) 0.0504(11) Uani 1 1 d . . .
H8 H 0.4528 0.3531 0.8058 0.061 Uiso 1 1 calc R . .
C9 C 0.4476(6) 0.8098(5) 0.8662(6) 0.0645(15) Uani 1 1 d . . .
H9A H 0.4526 0.8274 0.9664 0.077 Uiso 1 1 calc R . .
H9B H 0.5436 0.8600 0.8744 0.077 Uiso 1 1 calc R . .
C10 C 0.3269(5) 0.8713(4) 0.8006(4) 0.0444(10) Uani 1 1 d . . .
C11 C -0.0230(4) 0.3669(4) 0.5736(4) 0.0342(8) Uani 1 1 d . . .
H11 H 0.0434 0.3741 0.5254 0.041 Uiso 1 1 calc R . .
C12 C -0.0235(4) 0.4942(4) 0.6911(4) 0.0341(8) Uani 1 1 d . . .
H12 H 0.0397 0.5826 0.7171 0.041 Uiso 1 1 calc R . .
C13 C -0.1187(4) 0.4868(4) 0.7674(4) 0.0315(8) Uani 1 1 d . . .
C14 C -0.2124(4) 0.3532(4) 0.7200(4) 0.0361(8) Uani 1 1 d . . .
H14 H -0.2799 0.3431 0.7662 0.043 Uiso 1 1 calc R . .
C15 C -0.2053(5) 0.2339(4) 0.6028(4) 0.0379(9) Uani 1 1 d . . .
H15 H -0.2694 0.1450 0.5735 0.045 Uiso 1 1 calc R . .
C16 C -0.1240(4) 0.6157(4) 0.8961(4) 0.0327(8) Uani 1 1 d . . .
C17 C -0.1035(5) 0.7523(4) 0.9053(5) 0.0480(11) Uani 1 1 d . . .
H17 H -0.0838 0.7693 0.8298 0.058 Uiso 1 1 calc R . .
C18 C -0.1120(6) 0.8671(4) 1.0284(5) 0.0504(11) Uani 1 1 d . . .
H18 H -0.1009 0.9582 1.0292 0.061 Uiso 1 1 calc R . .
C19 C -0.1557(5) 0.7219(4) 1.1286(4) 0.0407(9) Uani 1 1 d . . .
H19 H -0.1743 0.7074 1.2058 0.049 Uiso 1 1 calc R . .
C20 C -0.1529(5) 0.6017(4) 1.0093(4) 0.0408(9) Uani 1 1 d . . .
H20 H -0.1712 0.5108 1.0080 0.049 Uiso 1 1 calc R . .
N1 N -0.1119(4) 0.2373(3) 0.5279(3) 0.0345(7) Uani 1 1 d . . .
N2 N -0.1343(4) 0.8548(3) 1.1410(3) 0.0373(7) Uani 1 1 d . . .
O1 O 0.1730(4) 0.0855(3) 0.5768(4) 0.0593(9) Uani 1 1 d . . .
O2 O 0.0986(3) 0.1028(3) 0.3722(3) 0.0464(7) Uani 1 1 d . . .
O3 O 0.1943(4) 0.8390(3) 0.7922(4) 0.0544(8) Uani 1 1 d . . .
O4 O 0.3619(4) 0.9528(3) 0.7488(3) 0.0512(8) Uani 1 1 d . . .
O5 O 0.3621(7) 0.8704(7) 0.1898(8) 0.143(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 114.29(14) 2_556 . ?
O1 Co1 O3 150.71(16) 2_556 2_566 ?
O2 Co1 O3 94.97(12) . 2_566 ?
O1 Co1 N1 93.53(12) 2_556 . ?
O2 Co1 N1 93.39(12) . . ?
O3 Co1 N1 85.67(12) 2_566 . ?
O1 Co1 N2 88.81(13) 2_556 1_544 ?
O2 Co1 N2 85.13(12) . 1_544 ?
O3 Co1 N2 92.56(12) 2_566 1_544 ?
N1 Co1 N2 177.59(11) . 1_544 ?
O1 Co1 O4 91.77(14) 2_556 2_566 ?
O2 Co1 O4 153.92(12) . 2_566 ?
O3 Co1 O4 59.01(12) 2_566 2_566 ?
N1 Co1 O4 83.62(12) . 2_566 ?
N2 Co1 O4 96.87(12) 1_544 2_566 ?
O1 C1 O2 121.4(4) . . ?
O1 C1 C2 119.0(4) . . ?
O2 C1 C2 119.4(4) . . ?
C1 C2 C3 106.5(3) . . ?
C1 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C4 C3 C8 115.3(4) . . ?
C4 C3 C2 122.6(4) . . ?
C8 C3 C2 122.0(4) . . ?
C3 C4 C5 122.3(4) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 123.3(4) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C7 114.7(4) . . ?
C5 C6 C9 123.4(4) . . ?
C7 C6 C9 121.9(4) . . ?
C6 C7 C8 122.3(4) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C3 C8 C7 122.0(4) . . ?
C3 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C10 C9 C6 113.2(4) . . ?
C10 C9 H9A 108.9 . . ?
C6 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C6 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
O4 C10 O3 119.8(4) . . ?
O4 C10 C9 116.9(4) . . ?
O3 C10 C9 123.2(4) . . ?
N1 C11 C12 123.7(3) . . ?
N1 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 117.1(3) . . ?
C14 C13 C16 119.7(3) . . ?
C12 C13 C16 123.3(3) . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N1 C15 C14 124.8(3) . . ?
N1 C15 H15 117.6 . . ?
C14 C15 H15 117.6 . . ?
C20 C16 C17 115.5(4) . . ?
C20 C16 C13 121.0(3) . . ?
C17 C16 C13 123.5(3) . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
N2 C18 C17 124.3(4) . . ?
N2 C18 H18 117.8 . . ?
C17 C18 H18 117.8 . . ?
N2 C19 C20 125.1(4) . . ?
N2 C19 H19 117.4 . . ?
C20 C19 H19 117.4 . . ?
C16 C20 C19 120.5(3) . . ?
C16 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C11 N1 C15 115.3(3) . . ?
C11 N1 Co1 124.3(3) . . ?
C15 N1 Co1 120.3(2) . . ?
C18 N2 C19 114.3(3) . . ?
C18 N2 Co1 121.5(3) . 1_566 ?
C19 N2 Co1 124.2(3) . 1_566 ?
C1 O1 Co1 156.0(3) . 2_556 ?
C1 O2 Co1 123.5(3) . . ?
C10 O3 Co1 91.4(3) . 2_566 ?
C10 O4 Co1 89.6(3) . 2_566 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.994(3) 2_556 ?
Co1 O2 2.095(3) . ?
Co1 O3 2.191(3) 2_566 ?
Co1 N1 2.216(3) . ?
Co1 N2 2.227(3) 1_544 ?
Co1 O4 2.244(3) 2_566 ?
C1 O1 1.238(5) . ?
C1 O2 1.243(5) . ?
C1 C2 1.544(6) . ?
C2 C3 1.554(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.370(6) . ?
C3 C8 1.383(6) . ?
C4 C5 1.408(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.370(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(6) . ?
C6 C9 1.551(6) . ?
C7 C8 1.418(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.532(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O4 1.250(5) . ?
C10 O3 1.275(6) . ?
C11 N1 1.358(5) . ?
C11 C12 1.441(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.416(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(5) . ?
C13 C16 1.531(5) . ?
C14 C15 1.415(5) . ?
C14 H14 0.9500 . ?
C15 N1 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C20 1.365(5) . ?
C16 C17 1.393(5) . ?
C17 C18 1.432(6) . ?
C17 H17 0.9500 . ?
C18 N2 1.324(5) . ?
C18 H18 0.9500 . ?
C19 N2 1.342(5) . ?
C19 C20 1.417(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
