#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003732.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_2003732
loop_
_publ_author_name
'Ravikumar, K.'
'Venkata Lakshmi, N.'
'Swamy, G. Y. S. K.'
'Chandra Mohan, K.'
_publ_section_title
;
 Water-Bridged Molecular Adduct of Tetrabromocadmate(II) with
 Protonated Dafone (4,5-Diazafluoren-9-one),
 (C₁₁H₇N₂O)₂[CdBr₄].2H₂O
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1556
_journal_page_last               1558
_journal_paper_doi               10.1107/S0108270194013867
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C22 H18 Br4 Cd N4 O4'
_chemical_formula_weight         834.42
_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_type_scat_source           'SHELXTL-Plus (Sheldrick, 1990)'
_cell_angle_alpha                71.69(2)
_cell_angle_beta                 87.93(2)
_cell_angle_gamma                63.48(2)
_cell_formula_units_Z            2
_cell_length_a                   9.776(2)
_cell_length_b                   10.740(2)
_cell_length_c                   15.135(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      5
_cell_volume                     1339.7(6)
_computing_cell_refinement       'Siemens P3 4.21/V'
_computing_data_collection       'Siemens P3 4.21/V'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3749
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <=1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.76
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_type
'empirical (\y scans, 6 reflections, \D\y = 10\%)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.913
_refine_ls_number_parameters     388
_refine_ls_number_reflns         2673
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.00903F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          2673
_reflns_number_total             3502
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ab1188.cif
_cod_data_source_block           ab1188a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.00903F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.00903F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003732
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
Cd 0.24084(4) 0.51148(4) 0.24619(4) .0382(3)
Br1 -0.0112(1) 0.7363(1) 0.25035(4) .0526(5)
Br2 0.4138(1) 0.4470(1) 0.39653(5) .0556(5)
Br3 0.3500(1) 0.5756(1) 0.08989(5) .0513(5)
Br4 0.2241(1) 0.2726(1) 0.25779(4) .0575(6)
O1 0.8406(4) -0.4801(4) 0.1028(3) .063(6)
N1 0.5184(5) -0.0321(5) 0.1539(3) .042(4)
N2 0.7266(5) 0.0273(5) 0.0055(4) .042(3)
C1 0.4398(6) -0.0818(6) 0.2208(4) .055(5)
C2 0.4697(6) -0.2268(6) 0.2524(4) .055(5)
C3 0.5790(6) -0.3271(6) 0.2159(4) .046(4)
C4 0.6589(6) -0.2756(6) 0.1488(4) .044(4)
C5 0.7820(6) -0.3509(6) 0.0958(4) .044(4)
C6 0.8190(6) -0.2329(6) 0.0340(4) .042(4)
C7 0.9263(6) -0.2370(6) -0.0277(4) .058(5)
C8 0.9323(6) -0.1037(6) -0.0724(4) .067(5)
C9 0.8325(6) 0.0210(6) -0.0550(4) .054(4)
C10 0.7215(6) -0.0994(6) 0.0474(4) .039(4)
C11 0.6270(6) -0.1278(6) 0.1188(4) .041(4)
O1' 0.6197(4) -0.1114(4) 0.4108(3) .073(4)
N1' 1.1369(5) -0.2266(5) 0.4868(4) .037(3)
N2' 0.9810(5) 0.0820(5) 0.3349(4) .037(3)
C1' 1.1863(6) -0.3625(5) 0.5518(4) .043(3)
C2' 1.0893(6) -0.4232(5) 0.5801(4) .038(3)
C3' 0.9336(6) -0.3450(6) 0.5372(4) .044(4)
C4' 0.8878(6) -0.2073(5) 0.4708(4) .036(4)
C5' 0.7368(6) -0.0976(6) 0.4107(4) .045(4)
C6' 0.7651(6) 0.0254(6) 0.3509(4) .037(4)
C7' 0.6723(6) 0.1571(6) 0.2819(4) .049(4)
C8' 0.7376(6) 0.2463(6) 0.2383(4) .047(4)
C9' 0.8868(6) 0.2063(6) 0.2679(4) .053(5)
C10' 0.9171(6) -0.0046(6) 0.3726(4) .034(3)
C11' 0.9935(6) -0.1545(5) 0.4473(3) .032(4)
O1w 0.4754(4) 0.2459(4) 0.0593(3) .057(3)
O2w 0.3088(4) -0.0814(4) 0.4423(3) .066(4)
H1N 0.502(4) 0.057(4) 0.131(2) ?
H1 0.370(5) -0.008(5) 0.245(2) ?
H2 0.412(4) -0.257(4) 0.300(2) ?
H3 0.608(4) -0.424(5) 0.228(2) ?
H7 1.004(4) -0.336(4) -0.030(2) ?
H8 1.004(4) -0.115(4) -0.104(2) ?
H9 0.834(4) 0.107(4) -0.081(2) ?
H1'N 1.198(3) -0.186(3) 0.469(2) ?
H1' 1.306(3) -0.415(3) 0.576(2) ?
H2' 1.122(3) -0.526(3) 0.629(2) ?
H3' 0.869(4) -0.373(4) 0.547(2) ?
H7' 0.577(3) 0.170(4) 0.271(2) ?
H8' 0.688(4) 0.330(4) 0.189(2) ?
H9' 0.934(4) 0.252(4) 0.241(2) ?
H1w1 0.577(3) 0.191(3) 0.020(3) ?
H2w1 0.439(3) 0.329(3) 0.078(2) ?
H1w2 0.399(3) -0.108(3) 0.468(2) ?
H2w2 0.255(4) 0.029(4) 0.389(2) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Br1 Cd Br2 103.70(10) yes
Br1 Cd Br4 117.20(10) yes
Br2 Cd Br4 106.00(10) yes
C1 N1 C11 119.0(5) yes
C9 N2 C10 115.1(5) yes
N1 C1 C2 121.5(6) yes
N2 C9 C8 124.6(6) yes
N2 C10 C6 124.4(6) yes
N2 C10 C11 127.4(6) yes
N1 C11 C10 128.3(6) yes
N1 C11 C4 120.8(6) yes
H1w1 O1w H2w1 135(3) yes
Br1 Cd Br3 110.10(10) yes
Br2 Cd Br3 115.80(10) yes
Br3 Cd Br4 104.40(10) yes
C1' N1' C11' 119.0(6) yes
C9' N2' C10' 113.3(6) yes
N1' C1' C2' 121.6(5) yes
N2' C9' C8' 125.8(6) yes
N2' C10' C6' 126.5(5) yes
N2' C10' C11' 126.6(6) yes
N1' C11' C10' 127.3(6) yes
N1' C11' C4' 123.4(5) yes
H1w2 O2w H2w2 114(3) yes
C1 C2 C3 120.56 no
C2 C3 H3 130.59 no
C3 C4 C11 120.69 no
C3 C4 C5 131.79 no
C5 C4 C11 107.52 no
O1 C5 C4 126.99 no
C4 C5 C6 104.99 no
O1 C5 C6 128.01 no
C5 C6 C10 108.67 no
C5 C6 C7 131.85 no
C7 C6 C10 119.48 no
C6 C7 C8 116.44 no
C7 C8 C9 119.83 no
C6 C10 C11 107.93 no
C4 C11 C10 110.83 no
C1' C2' C3' 119.33 no
C2' C3' C4' 117.29 no
C3' C4' C11' 119.28 no
C3' C4' C5' 131.68 no
C5' C4' C11' 108.96 no
O1' C5' C4' 126.44 no
C4' C5' C6' 104.91 no
O1' C5' C6' 128.63 no
C5' C6' C10' 109.93 no
C5' C6' C7' 132.59 no
C7' C6' C10' 117.48 no
C6' C7' C8' 117.34 no
C7' C8' C9' 119.49 no
C6' C10' C11' 106.84 no
C4' C11' C10' 109.32 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cd Br1 2.5840(10) yes
Cd Br3 2.5810(10) yes
O1 C5 1.211(7) yes
N1 C1 1.367(8) yes
N1 C11 1.340(8) yes
N2 C9 1.349(8) yes
N2 C10 1.331(8) yes
C4 C5 1.488(8) yes
C5 C6 1.500(9) yes
C10 C11 1.445(9) yes
Cd Br2 2.5990(10) yes
Cd Br4 2.5940(10) yes
O1' C5' 1.218(8) yes
N1' C1' 1.355(6) yes
N1' C11' 1.313(7) yes
N2' C9' 1.334(6) yes
N2' C10' 1.319(9) yes
C4' C5' 1.505(6) yes
C5' C6' 1.482(9) yes
C10' C11' 1.508(6) yes
N1 H1N 0.85(5) no
C1 C2 1.370(9) no
C1 H1 0.95(4) no
C2 C3 1.382(8) no
C2 H2 0.97(4) no
C3 C4 1.386(9) no
C3 H3 0.91(5) no
C4 C11 1.392(9) no
C6 C7 1.375(9) no
C6 C10 1.397(8) no
C7 C8 1.406(9) no
C7 H7 1.00(4) no
C8 C9 1.360(8) no
C8 H8 0.81(4) no
C9 H9 0.89(5) no
N1' H1'N 0.88(4) no
C1' C2' 1.362(9) no
C1' H1' 1.06(3) no
C2' C3' 1.425(7) no
C2' H2' 1.02(3) no
C3' C4' 1.380(7) no
C3' H3' 0.80(4) no
C4' C11' 1.373(10) no
C6' C7' 1.382(6) no
C6' C10' 1.401(9) no
C7' C8' 1.371(9) no
C7' H7' 0.89(4) no
C8' C9' 1.371(8) no
C8' H8' 0.90(3) no
C9' H9' 0.82(4) no
O1w H1w1 1.16(3) no
O1w H2w1 0.93(4) no
O2w H1w2 0.86(3) no
O2w H2w2 1.10(3) no
