Dichloro[(1<i>R</i>,2<i>R</i>)-<i>N</i>-(2-pyridylmethylene)-1,2-cyclohexanediamine]copper(II)
Wong, W.-T.; Leung, W.-H.; Chan, E. Y. Y.; Acta Crystallographica Section C 51 (1995) 1519–1520; doi:10.1107/S010827019500223X

data_2003819
_publ_section_title
Dichloro[(1<i>R</i>,2<i>R</i>)-<i>N</i>-(2-pyridylmethylene)-1,2-cyclohexanediamine]copper(II)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1519
_journal_page_last               1520
_journal_paper_doi               10.1107/S010827019500223X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'synthesis and recrystallization'
_chemical_formula_sum            'C12 H17 Cl2 Cu N3'
_chemical_formula_weight         337.83
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.235(2)
_cell_length_b                   8.602(1)
_cell_length_c                   19.604(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1388.7(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2906
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.95
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       blocks
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.034
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2201
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^)+0.04(F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          2201
_reflns_number_total             2459
_reflns_observed_criterion       'F~o~ > 3\s(F~o~)'
_cod_data_source_file            mu1170.cif
_cod_data_source_block           mu1170a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'4F~o~^2^/[\s^2^(F~o~^2^)+0.04(F~o~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^)+0.04(F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1388.7(3)
_cod_database_code               2003819