Crystal structure of bis([3,2-c]isoquinolin-5-amine)benzofuro[6,5-b]furancadmium(II) dichloride, Cd(C24H12N4O2)Cl2
Dao-Cheng Xia; Ying-Ying Liu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 563–; doi:

data_8102797
_publ_section_title
;
 Crystal structure of
 bis([3,2-c]isoquinolin-5-amine)benzofuro[6,5-b]furancadmium(II)
 dichloride, Cd(C24H12N4O2)Cl2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              563
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C24 H14 Cd Cl2 N4 O2'
_chemical_formula_sum            'C12 H6 Cd0.5 Cl N2 O'
_chemical_formula_weight         285.84
_chemical_melting_point          ?
_chemical_name_systematic
;
 bis([3,2-c]isoquinolin-5-amine)benzofuro[6,5-b]furancadmium(II)dichloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-06-03 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.725(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.9926(9)
_cell_length_b                   10.2755(4)
_cell_length_c                   12.5031(5)
_cell_measurement_reflns_used    3391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1406
_cell_measurement_theta_min      3.2404
_cell_volume                     2047.68(16)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 [2](Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 [1]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4430
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66861
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.790
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                1500
_reflns_number_total             2356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3104.cff
_cod_data_source_block           kan
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      c2/c
_cod_original_formula_sum        'C12 H6 Cd0.50 Cl N2 O'
_cod_database_code               8102797