Thermochromism and Structure of Piperazinium Tetrachlorocuprate(II) Complexes
Mark J. Riley; Debora Neill; Paul V. Bernhardt; Karl A. Byriel; Colin H. L. Kennard; Inorganic Chemistry 37 (1998) 3635–3639; doi:10.1021/ic971612w

data_4322891
_publ_section_title
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 Thermochromism and Structure of Piperazinium Tetrachlorocuprate(II)
 Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3635
_journal_page_last               3639
_journal_paper_doi               10.1021/ic971612w
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C8 H30 Cl6 Cu N4 O3'
_chemical_formula_weight         506.60
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                68.38(2)
_cell_angle_beta                 82.859(15)
_cell_angle_gamma                83.047(15)
_cell_formula_units_Z            2
_cell_length_a                   9.264(3)
_cell_length_b                   10.447(2)
_cell_length_c                   11.366(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1011.3(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3808
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.886
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             522
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.971
_refine_ls_goodness_of_fit_obs   0.990
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_restrained_S_obs      0.990
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_obs          0.0231
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.3797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0684
_refine_ls_wR_factor_obs         0.0618
_reflns_number_observed          2869
_reflns_number_total             3563
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971612w_1.cif
_cod_data_source_block           922
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.3797P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0431P)^2^+0.3797P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4322891