Propentdyopent: the scaffold of a heme metabolite as an electron reservoir in transition metal complexes.
Gautam, R.; Chang, T. M.; Astashkin, A. V.; Lincoln, K. M.; Tomat, E.; Chemical communications (Cambridge, England) 52 (2016) 6585–6588; doi:10.1039/c6cc01961g

data_7124615
_publ_section_title
;
 Propentdyopent: the scaffold of a heme metabolite as an electron
 reservoir in transition metal complexes.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6585
_journal_page_last               6588
_journal_paper_doi               10.1039/c6cc01961g
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C34 H42 N4 Ni O4, 2(C D Cl3)'
_chemical_formula_sum            'C36 H42 Cl6 D2 N4 Ni O4'
_chemical_formula_weight         870.17
_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
_audit_creation_date             2015-10-31
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-10-31 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                76.426(2)
_cell_angle_beta                 67.944(2)
_cell_angle_gamma                64.685(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2982(7)
_cell_length_b                   14.0284(7)
_cell_length_c                   14.0382(8)
_cell_measurement_reflns_used    5292
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.94
_cell_volume                     2021.2(2)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      99.69
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_number            7669
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.712
_diffrn_reflns_theta_max         25.712
_diffrn_reflns_theta_min         1.571
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  .7455
_exptl_absorpt_correction_T_min  .679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2008/4 (Bruker,2010) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0881 before and 0.0583 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0910 before and 0.0692 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
;
_exptl_crystal_description       needle
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+1.9076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5438
_reflns_number_total             7669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc01961g2.cif
_cod_data_source_block           Ni_PDP
_cod_database_code               7124615
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H5A(0.015) H12A(0.025) H12B(0.025) H12C(0.021) H12D(0.021)
 H5B(0.016) H14A(0.021) H14B(0.021) H16A(0.023) H16B(0.023) H14C(0.021)
 H14D(0.021) H11A(0.044) H11B(0.044) H11C(0.044) H10A(0.026) H10B(0.026)
 H10C(0.026) H10D(0.026) H13A(0.043) H13B(0.043) H13C(0.043) H13D(0.049)
 H13E(0.049) H13F(0.049) H15A(0.042) H15B(0.042) H15C(0.042) H17A(0.054)
 H17B(0.054) H17C(0.054) H11D(0.049) H11E(0.049) H11F(0.049) H15D(0.04)
 H15E(0.04) H15F(0.04) H16C(0.028) H16D(0.028) H17D(0.074) H17E(0.074)
 H17F(0.074)
 Fixed X: H5A(0.5638) H12A(-0.2423) H12B(-0.239) H12C(0.4894) H12D(0.5748)
 H5B(-0.166) H14A(-0.2278) H14B(-0.2376) H16A(0.0817) H16B(-0.0606)
 H14C(0.7471) H14D(0.7845) H11A(0.0041) H11B(-0.1414) H11C(-0.0634)
 H10A(0.1585) H10B(0.2842) H10C(-0.0822) H10D(0.0636) H13A(0.5045) H13B(0.4231)
 H13C(0.5744) H13D(-0.3008) H13E(-0.4018) H13F(-0.2973) H15A(-0.2897) H15B(-
 0.3972) H15C(-0.307) H17A(0.6565) H17B(0.6556) H17C(0.5258) H11D(0.1973)
 H11E(0.0729) H11F(0.1029) H15D(0.6782) H15E(0.6351) H15F(0.7816) H16C(0.7248)
 H16D(0.6022) H17D(-0.054) H17E(-0.1368) H17F(0.0053)
 Fixed Y: H5A(0.4748) H12A(0.9924) H12B(0.9271) H12C(0.2389) H12D(0.3084)
 H5B(0.9579) H14A(1.0887) H14B(1.0804) H16A(0.9662) H16B(1.0471) H14C(0.5172)
 H14D(0.6109) H11A(0.5942) H11B(0.6724) H11C(0.6249) H10A(0.3412) H10B(0.2548)
 H10C(0.8038) H10D(0.7251) H13A(0.3477) H13B(0.275) H13C(0.2228) H13D(0.8694)
 H13E(0.9208) H13F(0.8039) H15A(0.9401) H15B(1.0374) H15C(0.9391) H17A(0.8125)
 H17B(0.9252) H17C(0.9058) H11D(0.297) H11E(0.3864) H11F(0.2642) H15D(0.6089)
 H15E(0.5183) H15F(0.4931) H16C(0.7981) H16D(0.8987) H17D(0.9327) H17E(0.9145)
 H17F(0.8326)
 Fixed Z: H5A(0.3383) H12A(0.7518) H12B(0.8614) H12C(0.4686) H12D(0.4136)
 H5B(0.5757) H14A(0.3283) H14B(0.4466) H16A(0.1202) H16B(0.1658) H14C(0.2564)
 H14D(0.1809) H11A(0.8837) H11B(0.9197) H11C(1.0004) H10A(0.6489) H10B(0.583)
 H10C(0.9418) H10D(0.9111) H13A(0.2668) H13B(0.3216) H13C(0.2882) H13D(0.711)
 H13E(0.815) H13F(0.8205) H15A(0.3668) H15B(0.4308) H15C(0.4857) H17A(0.0595)
 H17B(0.0661) H17C(0.1081) H11D(0.4467) H11E(0.5098) H11F(0.5508) H15D(0.0722)
 H15E(0.1489) H15F(0.0857) H16C(0.1983) H16D(0.2446) H17D(0.0632) H17E(0.18)
 H17F(0.1361)
;
_shelx_res_checksum              96628
_shelx_hkl_checksum              2329
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'