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
Ravikumar, K.; Venkata Lakshmi, N.; Swamy, G. Y. S. K.; Chandra Mohan, K.; Acta Crystallographica Section C 51 (1995) 1556–1558; doi:10.1107/S0108270194013867

data_2003732
_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
;
_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       '\w/2\q 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/[\s^2^(F)+0.00903F^2^]'
_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