Diazopyrazolones as weak solvent extractants for copper from ammonia leach solutions †
Emeleus, Lucy C.; Cupertino, Domenico C.; Harris, Steven G.; Owens, Susan; Parsons, Simon; Swart, Ronald M.; Tasker, Peter A.; White, David J.; Journal of the Chemical Society, Dalton Transactions  (2001) 1239–; doi:10.1039/b101780m

data_7010655
_publ_section_title
;
 Diazopyrazolones as weak solvent extractants for copper from ammonia
 leach solutions&#x200A;&#x2020;
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1239
_journal_paper_doi               10.1039/b101780m
_journal_year                    2001
_chemical_formula_moiety         CuL2
_chemical_formula_sum            'C32 H26 Cu N8 O2'
_chemical_formula_weight         618.15
_space_group_IT_number           2
_symmetry_cell_setting           'Triclinic twin'
_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                75.87(4)
_cell_angle_beta                 75.79(4)
_cell_angle_gamma                71.58(4)
_cell_formula_units_Z            2
_cell_length_a                   8.307(4)
_cell_length_b                   11.311(6)
_cell_length_c                   16.415(8)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      10
_cell_volume                     1395.1(13)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    Shelxs
_diffrn_ambient_temperature      220(2)
_diffrn_measurement_method       omega-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4522
_diffrn_reflns_theta_max         70.01
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_T_max  0.364
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.132
_refine_ls_goodness_of_fit_obs   1.211
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_restrained_S_obs      1.211
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_obs          0.0616
_refine_ls_shift/esd_max         0.034
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1155P)^2^+2.5396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2222
_refine_ls_wR_factor_obs         0.2090
_reflns_number_observed          3565
_reflns_number_total             4522
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b101780m.txt
_cod_data_source_block           twin-le1611
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1155P)^2^+2.5396P] 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^)+(0.1155P)^2^+2.5396P] where P=(Fo^2^+2Fc^2^)/3'.

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

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1395.1(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010655