Diaquachlorobis(4-pyridinioacetate-<i>O</i>)copper(II) Perchlorate
Wu, Yu-Luan; Tong, Ye-Xiang; Chen, Xiao-Ming; Mak, Thomas C. W.; Acta Crystallographica Section C 54 (1998) 606–608; doi:10.1107/S0108270197017216

data_2007252
_publ_section_title
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 Diaquachlorobis(4-pyridinioacetate-<i>O</i>)copper(II) Perchlorate
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              606
_journal_page_last               608
_journal_paper_doi               10.1107/S0108270197017216
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[CuCl(C7 H7 N O2)2 (H2 O)2](ClO4)'
_chemical_formula_sum            'C14 H18 Cl2 Cu N2 O10'
_chemical_formula_weight         508.74
_chemical_name_systematic
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Diaquachlorobis(pyridinioacetato)copper(II) perchlorate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.186(6)
_cell_length_b                   5.2790(10)
_cell_length_c                   27.288(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.2
_cell_volume                     1899.5(10)
_computing_cell_refinement       SHELXTL/PC
_computing_data_collection       'SHELXTL/PC (Sheldrick, 1990)'
_computing_data_reduction        SHELXTL/PC
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL/PC
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \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  0.027
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            2326
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   'psi-scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.38
_refine_ls_abs_structure_details 'Flack  (1983) parameter = 0.01(2)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         2000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_obs          .0346
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.4389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0827
_refine_ls_wR_factor_obs         .0773
_reflns_number_observed          1736
_reflns_number_total             2000
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1368.cif
_cod_data_source_block           cupyb1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.4389P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.4389P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P_n_a_21
_cod_database_code               2007252