A Dimeric Copper(II) Complex of an α-Hydroxylated Acid: [Cu(C~14~H~8~O~3~)(C~9~H~7~N)(H~2~O)]~2~.2C~3~H~7~NO.2H~2~O
Yu, Y.-P.; Zhu, D.-L.; Liu, S.-X.; Acta Crystallographica Section C 52 (1996) 628–630; doi:10.1107/S0108270195011474

data_2004630
_publ_section_title
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 A Dimeric Copper(II) Complex of an \a-Hydroxylated Acid:
 [Cu(C~14~H~8~O~3~)(C~9~H~7~N)(H~2~O)]~2~.2C~3~H~7~NO.2H~2~O
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              628
_journal_page_last               630
_journal_paper_doi               10.1107/S0108270195011474
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C46 H34 Cu2 N2 O8 , C6 H14 N2 O2 , 2H2 O'
_chemical_formula_sum            'C52 H52 Cu2 N4 O12'
_chemical_formula_weight         1502.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 100.36(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.073(3)
_cell_length_b                   14.640(3)
_cell_length_c                   14.979(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     2388.6(9)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5188
_diffrn_reflns_theta_max         26.1
_diffrn_standards_decay_%        2.8
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  1.088
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   '\DF (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2727
_refine_ls_R_factor_obs          0.0437
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0530
_reflns_number_observed          2727
_reflns_number_total             4928
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1048.cif
_cod_data_source_block           kh1048a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s^2^(F)]' 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^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2389(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004630