Diamminebis(2,4,6-trichlorophenolato)copper(II)
Gökağaç, Gülsün; Tatar, Leyla; Kısakürek, Duygu; Ülkü, Dinçer; Acta Crystallographica Section C 55 (1999) 1413–1416; doi:10.1107/S0108270199006447

data_2008966
_publ_section_title
;
 Diamminebis(2,4,6-trichlorophenolato)copper(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1413
_journal_page_last               1416
_journal_paper_doi               10.1107/S0108270199006447
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu(C6 H2 Cl3 O)2 (NH3 )2 ]'
_chemical_formula_moiety         'C12 H10 Cl6 Cu N2 O2'
_chemical_formula_sum            'C12 H10 Cl6 Cu N2 O2'
_chemical_formula_weight         490.48
_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                90.00
_cell_angle_beta                 94.370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.7711(7)
_cell_length_b                   12.4592(10)
_cell_length_c                   14.9907(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.33
_cell_measurement_theta_min      9.55
_cell_volume                     888.52(17)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1965
_diffrn_reflns_theta_max         26.17
_diffrn_standards_decay_%        0.107
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.15
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.496
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1448
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.00017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
w = 1/[\sF^2^+(0.02*F)^2^+0.35]
except w = 0 if F^2^ < cutoff.\sF^2^, where cutoff is 1.0
;
_refine_ls_wR_factor_ref         0.0379
_reflns_number_gt                1448
_reflns_number_total             1748
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            sk1268.cif
_cod_data_source_block           gul
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        888.5(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008966