Dibromido(4'-phenyl-2,2':6',2''-terpyridyl)copper(II) hemihydrate
Ma, Zhen; Bi, Chunyan; Ran, Guangyou; Wu, Zhang; Liu, Baoqing; Hu, Miao; Xing, Yanpeng; Acta Crystallographica Section E 66 (2010) m465–; doi:10.1107/S1600536810010585

data_2225712
_publ_section_title
;
 Dibromido(4'-phenyl-2,2':6',2''-terpyridyl)copper(II) hemihydrate
;
_journal_coeditor_code           SJ2741
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m465
_journal_paper_doi               10.1107/S1600536810010585
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu Br2 (C21 H15 N3)], 0.5H2 O'
_chemical_formula_moiety         'C21 H15 Br2 Cu N3, 0.5(H2 O)'
_chemical_formula_sum            'C21 H16 Br2 Cu N3 O0.5'
_chemical_formula_weight         541.73
_chemical_name_systematic
;
Dibromoido(4'-phenyl-2,2':6',2''-terpyridyl)copper(II) monohydrate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.629(3)
_cell_angle_beta                 77.088(4)
_cell_angle_gamma                87.567(5)
_cell_formula_units_Z            4
_cell_length_a                   10.1369(16)
_cell_length_b                   10.8131(17)
_cell_length_c                   18.688(3)
_cell_measurement_reflns_used    5787
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.33
_cell_volume                     1915.2(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14948
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.327
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2002)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.546
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8650
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0455P)^2^+0.2526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                7545
_reflns_number_total             8650
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2741.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_formula_sum        'C21 H16 Br2 Cu1 N3 O0.5'
_cod_database_code               2225712
_cod_database_fobs_code          2225712