Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(4-methylbenzoato-κ^2^<i>O</i>,<i>O</i>')copper(II) iodide hemihydrate
Tang, Chuan-Mei; Deng, Guo-Hua; Acta Crystallographica Section E 64 (2008) m1111–m1112; doi:10.1107/S1600536808024252

data_2219371
_publ_section_title
;Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(4-methylbenzoato-\k^2^<i>O</i>,<i>O</i>')copper(II)
 iodide hemihydrate
;
_journal_coeditor_code           HY2148
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1111
_journal_page_last               m1112
_journal_paper_doi               10.1107/S1600536808024252
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C8 H7 O2) (C10 H8 N2)2] I, 0.5H2 O'
_chemical_formula_moiety         'C28 H23 Cu N4 O2 +, I -, 0.5(H2 O1)'
_chemical_formula_sum            'C28 H24 Cu I N4 O2.5'
_chemical_formula_weight         646.96
_chemical_name_systematic
;
Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(4-methylbenzoato-
\k^2^<i>O</i>,<i>O</i>')copper(II) iodide hemihydrate
;
_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                100.943(2)
_cell_angle_beta                 114.345(2)
_cell_angle_gamma                111.996(2)
_cell_formula_units_Z            4
_cell_length_a                   14.6698(4)
_cell_length_b                   15.3588(4)
_cell_length_c                   15.4224(7)
_cell_measurement_reflns_used    5300
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.26
_cell_volume                     2680.64(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29909
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.001
_exptl_absorpt_correction_T_max  0.6243
_exptl_absorpt_correction_T_min  0.5248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.555
_refine_diff_density_min         -1.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         9564
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+2.4876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                6740
_reflns_number_total             9564
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2148.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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2219371
_cod_database_fobs_code          2219371