Selective Extraction of Gold by Niacin
Nag, Abhijit; Islam, Md Rabiul; Pradeep, Thalappil; ACS Sustainable Chemistry & Engineering  (2021) –; doi:10.1021/acssuschemeng.0c07409

data_4518428
_publ_section_title
;
 Selective Extraction of Gold by Niacin
;
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_paper_doi               10.1021/acssuschemeng.0c07409
_journal_year                    2021
_chemical_formula_moiety         'C12 H16 Cu N2 O8'
_chemical_formula_sum            'C12 H16 Co Cu N2 O8'
_chemical_formula_weight         438.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-18
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_cell_angle_alpha                68.407(5)
_cell_angle_beta                 68.867(7)
_cell_angle_gamma                62.662(7)
_cell_formula_units_Z            1
_cell_length_a                   6.9970(6)
_cell_length_b                   7.1062(4)
_cell_length_c                   8.7084(5)
_cell_measurement_reflns_used    4295
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7970
_cell_measurement_theta_min      2.5600
_cell_volume                     347.90(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w   -104.00  23.00   1.00    4.00    --  -14.30 -70.00   8.00  127
  2  \w    -52.00  75.00   1.00    4.00    --  -14.30  70.00 140.00  127
  3  \w   -104.00  24.00   1.00    4.00    --  -14.30 -72.00  60.00  128
  4  \w    -48.00  75.00   1.00    4.00    --  -14.30  38.00-120.00  123
  5  \w   -104.00  21.00   1.00    4.00    --  -14.30 -57.00-150.00  125
  6  \w    -50.00  75.00   1.00    4.00    --  -14.30  57.00  60.00  125
  7  \w    -50.00  75.00   1.00    4.00    --  -14.30  57.00   0.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0657436000
_diffrn_orient_matrix_UB_12      -0.0643514000
_diffrn_orient_matrix_UB_13      0.0350680000
_diffrn_orient_matrix_UB_21      0.0971564000
_diffrn_orient_matrix_UB_22      -0.0962778000
_diffrn_orient_matrix_UB_23      -0.0004902000
_diffrn_orient_matrix_UB_31      -0.0011647000
_diffrn_orient_matrix_UB_32      -0.0040997000
_diffrn_orient_matrix_UB_33      0.0829417000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.586
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.770
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_F_000             222
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.6010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0739
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1203
_reflns_number_total             1231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sc0c07409_si_003.cif
_cod_data_source_block           t-pradeep-abhijit
_cod_database_code               4518428
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         CoCOF
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O003(H00F,H00G)
2.b Rotating group:
 O005(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00C), C00B(H00D), C00C(H00E)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.045
_oxdiff_exptl_absorpt_empirical_full_min 0.535