Dichlorido(10,11,12,13-tetrahydro-4,5,9,14-tetraazabenzo[<i>b</i>]triphenylene)cadmium(II) hemihydrate
Li, Chun-Xiang; Li, Xiu-Ying; Liu, Chun-Bo; Yan, Yong-Sheng; Che, Guang-Bo; Acta Crystallographica Section E 65 (2009) m53–; doi:10.1107/S1600536808041305

data_2220506
_publ_section_title
;Dichlorido(10,11,12,13-tetrahydro-4,5,9,14-tetraazabenzo[<i>b</i>]triphenylene)cadmium(II)
 hemihydrate
;
_journal_coeditor_code           HB2870
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m53
_journal_paper_doi               10.1107/S1600536808041305
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd Cl2 (C18 H14 N4)2], 0.5H2 O'
_chemical_formula_moiety         'C36 H28 Cd Cl2 N8, 0.5(H2 O)'
_chemical_formula_sum            'C36 H29 Cd Cl2 N8 O0.5'
_chemical_formula_weight         764.97
_chemical_name_systematic
;
Dichlorido(10,11,12,13-tetrahydro-4,5,9,14-
tetraazabenzo[<i>b</i>]triphenylene)cadmium(II) hemihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.561(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.369(4)
_cell_length_b                   14.237(3)
_cell_length_c                   16.506(4)
_cell_measurement_reflns_used    3827
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      1.48
_cell_volume                     3230.5(13)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17793
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6343
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                4692
_reflns_number_total             6343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2870.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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        3230.4(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220506
_cod_database_fobs_code          2220506