Dimeric copper(II) 2-methyl-2-phenylpropanoate adducts with water or 2,6-lutidine and a monomeric copper(II) triphenylacetate adduct with 2,6-lutidine
Fujita, T.; Ohba, S.; Nagamatsu, M.; Tokii, T.; Jury, C. F.; Steward, O. W.; Kato, M.; Acta Crystallographica Section C 49 (1993) 2095–2100; doi:10.1107/S0108270193005359

data_2001149
_publ_section_title
;
 Dimeric copper(II) 2-methyl-2-phenylpropanoate adducts with water or
 2,6-lutidine and a monomeric copper(II) triphenylacetate adduct with
 2,6-lutidine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2095
_journal_page_last               2100
_journal_paper_doi               10.1107/S0108270193005359
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C54 H48 Cu N2 O4'
_chemical_formula_weight         852.53
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 97.98(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   19.928(4)
_cell_length_b                   10.982(2)
_cell_length_c                   10.017(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2171.0(7)
_diffrn_measurement_device       'Rigaku AFC-5 four circle'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5268
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.964-1.020
_diffrn_standards_interval_count 100
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.55
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_density_meas      1.29(2)
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.61
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2228
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.23
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(|F~o~|)+(0.015|F~o~|)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          2228
_reflns_number_total             4986
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            as1036.cif
_cod_data_source_block           as1036_structure_3_of_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w =
[\s^2^(|F~o~|)+(0.015|F~o~|)^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~o~|)+(0.015|F~o~|)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C54 H48 Cu1 N2 O4'
_cod_database_code               2001149