Contributions of inner and outer coordination sphere bonding in determining the strength of substituted phenolic pyrazoles as copper extractants.
Healy, Mary R.; Roebuck, James W.; Doidge, Euan D.; Emeleus, Lucy C.; Bailey, Philip J.; Campbell, John; Fischmann, Adam J.; Love, Jason B.; Morrison, Carole A.; Sassi, Thomas; White, David J.; Tasker, Peter A.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3055–3062; doi:10.1039/c5dt04055h

data_7037996
_publ_section_title
;
 Contributions of inner and outer coordination sphere bonding in
 determining the strength of substituted phenolic pyrazoles as copper
 extractants.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3055
_journal_page_last               3062
_journal_paper_doi               10.1039/c5dt04055h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C18 H12 Br2 Cu N4 O2'
_chemical_formula_sum            'C18 H12 Br2 Cu N4 O2'
_chemical_formula_weight         539.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2015-10-09 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.7481(7)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   9.78868(7)
_cell_length_b                   15.40415(13)
_cell_length_c                   17.09116(14)
_cell_measurement_reflns_used    12116
_cell_measurement_temperature    120
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     2576.89(4)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21736
_diffrn_reflns_theta_full        74.680
_diffrn_reflns_theta_max         76.204
_diffrn_reflns_theta_min         3.863
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.450
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            'translucent dark yellow'
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1578
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.0012671
_refine_ls_shift/su_mean         0.0000364
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 1.72P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0550
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0550
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4908
_reflns_number_total             5351
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0250
_oxford_refine_ls_scale          1.475(4)
_oxford_reflns_number_all        5333
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_cod_data_source_file            c5dt04055h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037996--7037997.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C27 H18 Br3 Cu1.50 N6 O3'
_cod_database_code               7037996
_iucr_refine_instruction_details_constraints
;
BLOCK 
CONT SCALE 
CONT C    (   13 ,X'S,U'S)  UNTIL N    (  114 ) 
CONT H    (    1 ,X'S,U[ISO])  UNTIL H    (   19 ) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;