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_7124613
_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 H41 N4 O4 Zn, C3 H3'
_chemical_formula_sum            'C37 H44 N4 O4 Zn'
_chemical_formula_weight         674.13
_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   geom
_audit_creation_date             2015-10-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-10-15 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                92.050(5)
_cell_angle_beta                 105.445(5)
_cell_angle_gamma                110.322(6)
_cell_formula_units_Z            2
_cell_length_a                   11.175(3)
_cell_length_b                   11.683(3)
_cell_length_c                   14.705(3)
_cell_measurement_temperature    100
_cell_volume                     1717.8(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29344
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.878
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  .7452
_exptl_absorpt_correction_T_min  .6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0620 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.8981.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+1.6203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4596
_reflns_number_total             6063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc01961g2.cif
_cod_data_source_block           zn_pdp
_cod_database_code               7124613
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: H16C(0.59) H16D(0.41) C17B(0.59) H17D(0.295) H17E(0.295)
 H17F(0.295) H17G(0.295) H17H(0.295) H17I(0.295) C17C(0.41) H17J(0.205)
 H17K(0.205) H17L(0.205) H17M(0.205) H17N(0.205) H17O(0.205)
3.a Secondary CH2 refined with riding coordinates:
 C10B(H10A,H10B), C12A(H12A,H12B), C14A(H14A,H14B), C16A(H16A,H16B), C14B(H14C,
 H14D), C10A(H10C,H10D), C12B(H12C,H12D)
3.b Aromatic/amide H refined with riding coordinates:
 C5B(H5B), C5A(H5A), C16B(H16C), C16B(H16D), C1(H1), C2(H2), C3(H3)
3.c Disordered Me refined with riding coordinates:
 C17B(H17D,H17E,H17F,H17G,H17H,H17I), C17C(H17J,H17K,H17L,H17M,H17N,H17O)
3.d Idealised Me refined as rotating group:
 C15B(H15A,H15B,H15C), C13A(H13A,H13B,H13C), C17A(H17A,H17B,H17C), C15A(H15D,
 H15E,H15F), C13B(H13D,H13E,H13F), C11B(H11A,H11B,H11C), C11A(H11D,H11E,H11F)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'