Structure of dimeric dichloro(4,4'-dimethyl-2,2'-bipyridine)copper(II) hemihydrate
González Q., O.; Atria, A. M.; Spodine, E.; Manzur, J.; Garland, M. T.; Acta Crystallographica Section C 49 (1993) 1589–1591; doi:10.1107/S0108270193001969

data_2001368
_publ_section_title
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 Structure of dimeric dichloro(4,4'-dimethyl-2,2'-bipyridine)copper(II)
 hemihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1589
_journal_page_last               1591
_journal_paper_doi               10.1107/S0108270193001969
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C12 H12 Cl2 Cu1 N2,0.5(H2 O1)'
_chemical_formula_sum            'C12 H13 Cl2 Cu N2 O0.5'
_chemical_formula_weight         327.7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 99.15(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   9.134(4)
_cell_length_b                   16.801(6)
_cell_length_c                   17.335(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     2626.4(19)
_diffrn_measurement_device       'Siemens P3, R3m/V'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.004
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4031
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.052
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.42
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.21
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1454
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F) + 0.00157F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1454
_reflns_number_total             1731
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            cd1026.cif
_cod_data_source_block           cd1026_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F) + 0.00157F^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^(F) +
0.00157F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2626(2)
_cod_original_formula_sum        'C12 H13 Cl2 Cu1 N2 O0.5'
_cod_database_code               2001368