#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/31/2203101.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2203101
loop_
_publ_author_name
'Hai-Zhen Xu'
'You-Quan Zhu'
'Xin Zhang'
'Hua-Ling Zhu'
_publ_section_title
Bis(4-benzoyl-3-methyl-1-phenyl-1H-pyrazol-5-onato)diethanolcadmium(II)
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m96
_journal_page_last               m97
_journal_paper_doi               10.1107/S160053680302854X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cd (C17 H13 N2 O2)2 (C2 H6 O)2]'
_chemical_formula_moiety         'C38 H38 Cd N4 O6'
_chemical_formula_sum            'C38 H38 Cd N4 O6'
_chemical_formula_weight         759.12
_chemical_name_systematic
;
bis(4-benzoyl-3-methyl-1-phenyl-1H-pyrazol-5-one)diethanolcadmium(II)
;
_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
_cell_angle_alpha                106.791(6)
_cell_angle_beta                 107.621(5)
_cell_angle_gamma                104.581(5)
_cell_formula_units_Z            1
_cell_length_a                   9.130(3)
_cell_length_b                   10.321(4)
_cell_length_c                   10.904(4)
_cell_measurement_reflns_used    825
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.63
_cell_volume                     870.3(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SHELXTL and SAINT  (Bruker, 1999)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3601
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.8761
_exptl_absorpt_correction_T_min  0.8485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3055
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0409
_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)+(0.0401P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                2492
_reflns_number_total             3055
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om6195.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        870.4(5)
_cod_database_code               2203101
_cod_database_fobs_code          2203101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cd1 0.5000 0.5000 0.5000 0.04080(16) Uani d S 1 Cd
O1 0.2323(2) 0.3975(3) 0.3586(2) 0.0416(6) Uani d . 1 O
O2 0.4159(3) 0.4038(3) 0.6418(2) 0.0481(7) Uani d . 1 O
O3 0.5444(3) 0.2936(3) 0.3856(3) 0.0573(7) Uani d D 1 O
H3 0.637(3) 0.307(4) 0.393(4) 0.065(13) Uiso d D 1 H
N1 -0.0446(3) 0.3254(3) 0.3234(3) 0.0326(6) Uani d . 1 N
N2 -0.1415(3) 0.2925(3) 0.3962(3) 0.0361(7) Uani d . 1 N
C1 -0.2945(4) 0.2330(5) 0.1132(4) 0.0617(12) Uani d . 1 C
H1A -0.3545 0.1986 0.1601 0.074 Uiso calc R 1 H
C2 -0.3754(5) 0.2126(5) -0.0241(4) 0.0725(14) Uani d . 1 C
H2A -0.4900 0.1663 -0.0683 0.087 Uiso calc R 1 H
C3 -0.2911(5) 0.2589(5) -0.0949(4) 0.0673(13) Uani d . 1 C
H3A -0.3465 0.2442 -0.1876 0.081 Uiso calc R 1 H
C4 -0.1249(6) 0.3269(6) -0.0297(4) 0.0854(16) Uani d . 1 C
H4A -0.0657 0.3589 -0.0783 0.102 Uiso calc R 1 H
C5 -0.0410(5) 0.3497(5) 0.1091(4) 0.0699(14) Uani d . 1 C
H5A 0.0735 0.3966 0.1528 0.084 Uiso calc R 1 H
C6 -0.1262(4) 0.3036(4) 0.1808(3) 0.0344(8) Uani d . 1 C
C7 0.1202(4) 0.3598(3) 0.4008(3) 0.0311(8) Uani d . 1 C
C8 0.1277(4) 0.3391(3) 0.5261(3) 0.0302(7) Uani d . 1 C
C9 -0.0394(4) 0.2994(4) 0.5149(3) 0.0332(8) Uani d . 1 C
C10 -0.1059(4) 0.2770(5) 0.6195(4) 0.0536(11) Uani d . 1 C
H10A -0.2238 0.2505 0.5801 0.080 Uiso calc R 1 H
H10B -0.0565 0.3655 0.7021 0.080 Uiso calc R 1 H
H10C -0.0804 0.2005 0.6435 0.080 Uiso calc R 1 H
C11 0.2721(4) 0.3497(4) 0.6323(3) 0.0335(8) Uani d . 1 C
C12 0.2517(4) 0.2872(4) 0.7371(3) 0.0342(8) Uani d . 1 C
C13 0.3009(4) 0.3788(4) 0.8751(4) 0.0475(10) Uani d . 1 C
H13A 0.3508 0.4791 0.9047 0.057 Uiso calc R 1 H
C14 0.2745(5) 0.3187(6) 0.9689(4) 0.0689(13) Uani d . 1 C
H14A 0.3063 0.3791 1.0617 0.083 Uiso calc R 1 H
C15 0.2021(6) 0.1713(7) 0.9255(6) 0.0762(15) Uani d . 1 C
H15A 0.1832 0.1323 0.9887 0.091 Uiso calc R 1 H
C16 0.1573(5) 0.0809(5) 0.7906(5) 0.0694(13) Uani d . 1 C
H16A 0.1099 -0.0195 0.7622 0.083 Uiso calc R 1 H
C17 0.1826(4) 0.1390(4) 0.6958(4) 0.0517(10) Uani d . 1 C
H17A 0.1527 0.0774 0.6037 0.062 Uiso calc R 1 H
C18 0.4390(7) 0.1472(6) 0.3204(7) 0.125(3) Uani d D 1 C
H18A 0.3792 0.1311 0.2237 0.150 Uiso calc R 1 H
H18B 0.5110 0.0924 0.3185 0.150 Uiso calc R 1 H
C19 0.3375(12) 0.0859(8) 0.3536(11) 0.251(6) Uani d D 1 C
H19A 0.2751 -0.0118 0.2842 0.376 Uiso calc R 1 H
H19B 0.2642 0.1373 0.3607 0.376 Uiso calc R 1 H
H19C 0.3917 0.0828 0.4426 0.376 Uiso calc R 1 H
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'
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'
Cd Cd -0.8075 1.2024 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cd1 O1 . 2_666 180.00(7) ?
O1 Cd1 O2 . . 83.84(8) yes
O1 Cd1 O2 2_666 . 96.16(8) ?
O1 Cd1 O2 . 2_666 96.16(8) ?
O1 Cd1 O2 2_666 2_666 83.84(8) ?
O2 Cd1 O2 . 2_666 180.0 ?
O1 Cd1 O3 . . 90.87(9) yes
O1 Cd1 O3 2_666 . 89.13(9) ?
O2 Cd1 O3 . . 93.46(10) yes
O2 Cd1 O3 2_666 . 86.54(10) ?
O1 Cd1 O3 . 2_666 89.13(9) ?
O1 Cd1 O3 2_666 2_666 90.87(9) ?
O2 Cd1 O3 . 2_666 86.54(10) ?
O2 Cd1 O3 2_666 2_666 93.46(10) ?
O3 Cd1 O3 . 2_666 180.0000(10) ?
C7 O1 Cd1 . . 122.8(2) ?
C11 O2 Cd1 . . 128.6(2) ?
C18 O3 Cd1 . . 130.0(3) ?
C18 O3 H3 . . 114(3) ?
Cd1 O3 H3 . . 115(3) ?
C7 N1 N2 . . 111.6(2) ?
C7 N1 C6 . . 129.5(2) ?
N2 N1 C6 . . 118.5(2) ?
C9 N2 N1 . . 106.0(2) ?
C6 C1 C2 . . 120.3(4) ?
C6 C1 H1A . . 119.8 ?
C2 C1 H1A . . 119.8 ?
C3 C2 C1 . . 120.9(4) ?
C3 C2 H2A . . 119.5 ?
C1 C2 H2A . . 119.5 ?
C2 C3 C4 . . 119.2(4) ?
C2 C3 H3A . . 120.4 ?
C4 C3 H3A . . 120.4 ?
C3 C4 C5 . . 120.8(4) ?
C3 C4 H4A . . 119.6 ?
C5 C4 H4A . . 119.6 ?
C6 C5 C4 . . 120.0(4) ?
C6 C5 H5A . . 120.0 ?
C4 C5 H5A . . 120.0 ?
C5 C6 C1 . . 118.7(3) ?
C5 C6 N1 . . 121.6(3) ?
C1 C6 N1 . . 119.6(3) ?
O1 C7 N1 . . 123.2(3) ?
O1 C7 C8 . . 131.2(3) ?
N1 C7 C8 . . 105.6(2) ?
C11 C8 C7 . . 125.5(3) ?
C11 C8 C9 . . 129.5(3) ?
C7 C8 C9 . . 105.0(3) ?
N2 C9 C8 . . 111.7(3) ?
N2 C9 C10 . . 118.5(3) ?
C8 C9 C10 . . 129.6(3) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
O2 C11 C8 . . 124.2(3) ?
O2 C11 C12 . . 117.3(3) ?
C8 C11 C12 . . 118.5(3) ?
C17 C12 C13 . . 119.9(3) ?
C17 C12 C11 . . 120.0(3) ?
C13 C12 C11 . . 120.1(3) ?
C12 C13 C14 . . 119.0(4) ?
C12 C13 H13A . . 120.5 ?
C14 C13 H13A . . 120.5 ?
C15 C14 C13 . . 120.4(4) ?
C15 C14 H14A . . 119.8 ?
C13 C14 H14A . . 119.8 ?
C16 C15 C14 . . 120.7(4) ?
C16 C15 H15A . . 119.7 ?
C14 C15 H15A . . 119.7 ?
C15 C16 C17 . . 119.7(4) ?
C15 C16 H16A . . 120.2 ?
C17 C16 H16A . . 120.2 ?
C12 C17 C16 . . 120.3(4) ?
C12 C17 H17A . . 119.8 ?
C16 C17 H17A . . 119.8 ?
C19 C18 O3 . . 127.6(6) ?
C19 C18 H18A . . 105.4 ?
O3 C18 H18A . . 105.4 ?
C19 C18 H18B . . 105.4 ?
O3 C18 H18B . . 105.4 ?
H18A C18 H18B . . 106.0 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O1 . 2.224(2) yes
Cd1 O1 2_666 2.224(2) ?
Cd1 O2 . 2.278(2) yes
Cd1 O2 2_666 2.278(2) ?
Cd1 O3 . 2.338(3) yes
Cd1 O3 2_666 2.338(3) ?
O1 C7 . 1.264(3) yes
O2 C11 . 1.250(4) yes
O3 C18 . 1.396(6) yes
O3 H3 . 0.800(18) ?
N1 C7 . 1.376(4) yes
N1 N2 . 1.399(3) yes
N1 C6 . 1.427(4) yes
N2 C9 . 1.316(4) yes
C1 C6 . 1.369(5) ?
C1 C2 . 1.379(5) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.343(6) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.350(6) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.391(5) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.356(5) ?
C5 H5A . 0.9300 ?
C7 C8 . 1.427(4) ?
C8 C11 . 1.421(4) ?
C8 C9 . 1.433(4) ?
C9 C10 . 1.492(4) ?
C10 H10A . 0.960 ?
C10 H10B . 0.960 ?
C10 H10C . 0.960 ?
C11 C12 . 1.500(4) ?
C12 C17 . 1.372(5) ?
C12 C13 . 1.385(5) ?
C13 C14 . 1.389(5) ?
C13 H13A . 0.930 ?
C14 C15 . 1.365(6) ?
C14 H14A . 0.930 ?
C15 C16 . 1.361(6) ?
C15 H15A . 0.930 ?
C16 C17 . 1.384(5) ?
C16 H16A . 0.930 ?
C17 H17A . 0.930 ?
C18 C19 . 1.196(7) ?
C18 H18A . 0.970 ?
C18 H18B . 0.970 ?
C19 H19A . 0.960 ?
C19 H19B . 0.960 ?
C19 H19C . 0.960 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3 N2 1_655 0.800(18) 2.05(2) 2.839(4) 168(4)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
O1 Cd1 O1 C7 2_666 12E1(10)
O2 Cd1 O1 C7 . 19.0(2)
O2 Cd1 O1 C7 2_666 -161.0(2)
O3 Cd1 O1 C7 . 112.4(3)
O3 Cd1 O1 C7 2_666 -67.6(3)
O1 Cd1 O2 C11 . -12.1(3)
O1 Cd1 O2 C11 2_666 167.9(3)
O2 Cd1 O2 C11 2_666 -18E1(10)
O3 Cd1 O2 C11 . -102.6(3)
O3 Cd1 O2 C11 2_666 77.4(3)
O1 Cd1 O3 C18 . -31.5(5)
O1 Cd1 O3 C18 2_666 148.5(5)
O2 Cd1 O3 C18 . 52.3(5)
O2 Cd1 O3 C18 2_666 -127.7(5)
O3 Cd1 O3 C18 2_666 12E1(10)
C7 N1 N2 C9 . -2.9(3)
C6 N1 N2 C9 . 170.1(3)
C6 C1 C2 C3 . 1.3(7)
C1 C2 C3 C4 . -0.4(7)
C2 C3 C4 C5 . -0.2(8)
C3 C4 C5 C6 . -0.1(8)
C4 C5 C6 C1 . 1.0(6)
C4 C5 C6 N1 . -179.8(4)
C2 C1 C6 C5 . -1.6(6)
C2 C1 C6 N1 . 179.2(4)
C7 N1 C6 C5 . -16.6(6)
N2 N1 C6 C5 . 171.8(3)
C7 N1 C6 C1 . 162.6(4)
N2 N1 C6 C1 . -9.0(5)
Cd1 O1 C7 N1 . 165.8(2)
Cd1 O1 C7 C8 . -16.2(5)
N2 N1 C7 O1 . -177.9(3)
C6 N1 C7 O1 . 10.0(5)
N2 N1 C7 C8 . 3.6(3)
C6 N1 C7 C8 . -168.5(3)
O1 C7 C8 C11 . -4.0(6)
N1 C7 C8 C11 . 174.3(3)
O1 C7 C8 C9 . 178.9(3)
N1 C7 C8 C9 . -2.8(3)
N1 N2 C9 C8 . 0.9(4)
N1 N2 C9 C10 . 176.7(3)
C11 C8 C9 N2 . -175.8(3)
C7 C8 C9 N2 . 1.2(4)
C11 C8 C9 C10 . 9.0(6)
C7 C8 C9 C10 . -174.0(3)
Cd1 O2 C11 C8 . -0.6(5)
Cd1 O2 C11 C12 . 177.0(2)
C7 C8 C11 O2 . 13.5(5)
C9 C8 C11 O2 . -170.1(3)
C7 C8 C11 C12 . -164.0(3)
C9 C8 C11 C12 . 12.4(5)
O2 C11 C12 C17 . -108.8(4)
C8 C11 C12 C17 . 68.9(4)
O2 C11 C12 C13 . 72.0(4)
C8 C11 C12 C13 . -110.3(4)
C17 C12 C13 C14 . -1.9(5)
C11 C12 C13 C14 . 177.3(3)
C12 C13 C14 C15 . 0.4(6)
C13 C14 C15 C16 . 1.1(7)
C14 C15 C16 C17 . -1.2(7)
C13 C12 C17 C16 . 1.9(5)
C11 C12 C17 C16 . -177.4(3)
C15 C16 C17 C12 . -0.4(6)
Cd1 O3 C18 C19 . -34.0(13)
