#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003732.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_2003732
_journal_name_full 'Acta Crystallographica Section C'
_journal_year        1995
_journal_volume 51
_journal_page_first     1556
_journal_page_last     1558
_publ_section_title
;
Water-bridged Molecular Adduct of Tetrabromocadmate(II)  with Protonated
Dafone (4,5-Diazafluoren-9-one),  (C~11~H~7~N~2~O)~2~[CdBr~4~].2H~2~O
;
_chemical_formula_sum     'C22 H18 Br4 Cd N4 O4'
_chemical_formula_weight     834.42
_symmetry_cell_setting     triclinic
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     9.776(2)
_cell_length_b     10.740(2)
_cell_length_c     15.135(3)
_cell_angle_alpha     71.69(2)
_cell_angle_beta     87.93(2)
_cell_angle_gamma     63.48(2)
_cell_volume     1339.7(6)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     2.068
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     5
_cell_measurement_theta_max     22
_exptl_absorpt_coefficient_mu     6.76
_cell_measurement_temperature     293
_exptl_crystal_description     'prismatic'
_exptl_crystal_size_max     0.16
_exptl_crystal_size_mid     0.14
_exptl_crystal_size_min     0.13
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'pale yellow'
_diffrn_measurement_device     'Siemens R3m/V'
_diffrn_measurement_method     '\w/2\q scans'
_exptl_absorpt_correction_type
    'empirical (\y scans, 6 reflections, \D\y = 10\%)'
_exptl_absorpt_correction_T_min     0.519
_exptl_absorpt_correction_T_max     0.900
_diffrn_reflns_number     3749
_reflns_number_total     3502
_reflns_number_observed     2673
_reflns_observed_criterion     'I>=3\s(I)'
_diffrn_reflns_av_R_equivalents     0.0209
_diffrn_reflns_theta_max     22.5
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     2
_diffrn_standards_interval_count     98
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     <=1
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.034
_refine_ls_wR_factor_obs     0.039
_refine_ls_goodness_of_fit_obs     0.913
_refine_ls_number_reflns     2673
_refine_ls_number_parameters     388
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme
;                    1/[\s^2^(F)+0.00903F^2^]
;
_refine_ls_shift/esd_max     0.00
_refine_diff_density_max     0.21
_refine_diff_density_min     -0.16
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
_atom_type_scat_source     'SHELXTL-Plus (Sheldrick, 1990)'
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) ?
_cod_database_code 2003732