A dinuclear copper(II) complex [Cu~2~<i>L</i>~2~](ClO~4~)~2~ derived from 2,6-bis(aminomethyl)-4-methylphenol (H<i>L</i>)
Mukherjee, M.; Mukherjee, A. K.; Datta, S. J.; Nanda, K. K.; Helliwell, M.; Acta Crystallographica Section C 50 (1994) 542–544; doi:10.1107/S0108270193010121

data_2009618
_publ_section_title
;
 A dinuclear copper(II) complex [Cu~2~<i>L</i>~2~](ClO~4~)~2~ derived
 from 2,6-bis(aminomethyl)-4-methylphenol (H<i>L</i>)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              542
_journal_page_last               544
_journal_paper_doi               10.1107/S0108270193010121
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C18 H26 Cl2 Cu2 N4 O10'
_chemical_formula_sum            'C18 H26 Cl2 Cu2 N4 O10'
_chemical_formula_weight         656.41
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 99.48(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.301(2)
_cell_length_b                   12.468(4)
_cell_length_c                   10.720(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1226.2(6)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1855
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.43
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.46
_refine_ls_goodness_of_fit_obs   1.01
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     203
_refine_ls_number_reflns         1573
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.58
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1573
_reflns_number_total             1736
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            he1005.cif
_cod_data_source_block           he1005_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-28

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0005F^2^]' 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) +
0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2009618