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_7124612
_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 Cu N4 O4, 2(C H Cl3)'
_chemical_formula_sum            'C36 H44 Cl6 Cu N4 O4'
_chemical_formula_weight         872.99
_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             2015-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-18 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                84.481(3)
_cell_angle_beta                 68.110(2)
_cell_angle_gamma                72.003(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6428(10)
_cell_length_b                   13.6677(12)
_cell_length_c                   14.1795(12)
_cell_measurement_reflns_used    2461
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      2.23
_cell_volume                     1990.8(3)
_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    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_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 0.997
_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     0.0875
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7563
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.711
_diffrn_reflns_theta_min         1.548
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  .7452
_exptl_absorpt_correction_T_min  .6382
_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 0.0805 before and 0.0558 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 0.0849 before and 0.0552 after correction.
 The Ratio of minimum to maximum transmission is 0.86.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 41482 reflections, Rint = 0.0807
 (15002 with I > 3sig(I), Rint = 0.0507)
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       needle
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.474
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0700P)^2^+0.7108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1517
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5202
_reflns_number_total             7563
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc01961g2.cif
_cod_data_source_block           Cu_pdp
_cod_database_code               7124612
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H5A(0.019) H10A(0.037) H10B(0.037) H5B(0.02) H10C(0.03)
 H10D(0.03) H16A(0.032) H16B(0.032) H12A(0.029) H12B(0.029) H12C(0.034)
 H12D(0.034) H14A(0.029) H14B(0.029) H14C(0.027) H14D(0.027) H15A(0.047)
 H15B(0.047) H15C(0.047) H13A(0.062) H13B(0.062) H13C(0.062) H11A(0.066)
 H11B(0.066) H11C(0.066) H16C(0.041) H16D(0.041) H15D(0.057) H15E(0.057)
 H15F(0.057) H17A(0.079) H17B(0.079) H17C(0.079) H13D(0.063) H13E(0.063)
 H13F(0.063) H17D(0.068) H17E(0.068) H17F(0.068) H11D(0.064) H11E(0.064)
 H11F(0.064) H18(0.043) H19(0.05)
 Fixed X: H5A(0.6674) H10A(0.4519) H10B(0.6003) H5B(-0.0601) H10C(0.3348)
 H10D(0.2138) H16A(0.4246) H16B(0.5681) H12A(-0.0801) H12B(0.0052) H12C(0.7466)
 H12D(0.7528) H14A(0.7284) H14B(0.7329) H14C(-0.2438) H14D(-0.2848) H15A(-
 0.1727) H15B(-0.1439) H15C(-0.2898) H13A(0.0012) H13B(0.0746) H13C(-0.0804)
 H11A(0.4511) H11B(0.4034) H11C(0.3287) H16C(-0.227) H16D(-0.1097) H15D(0.9094)
 H15E(0.812) H15F(0.8159) H17A(-0.0105) H17B(-0.1211) H17C(-0.1557) H13D(0.92)
 H13E(0.8271) H13F(0.8121) H17D(0.5682) H17E(0.6534) H17F(0.5103) H11D(0.6596)
 H11E(0.5867) H11F(0.5113) H18(0.3104) H19(0.185)
 Fixed Y: H5A(0.4222) H10A(0.0965) H10B(0.0657) H5B(0.6649) H10C(0.3377)
 H10D(0.4087) H16A(0.8712) H16B(0.8193) H12A(0.5799) H12B(0.5218) H12C(0.2413)
 H12D(0.1413) H14A(0.6557) H14B(0.5371) H14C(0.7463) H14D(0.8211) H15A(0.9316)
 H15B(0.8591) H15C(0.9224) H13A(0.7216) H13B(0.664) H13C(0.7003) H11A(0.4561)
 H11B(0.4249) H11C(0.5328) H16C(0.8118) H16D(0.7543) H15D(0.5543) H15E(0.5252)
 H15F(0.6416) H17A(0.8858) H17B(0.9415) H17C(0.9377) H13D(0.2141) H13E(0.2128)
 H13F(0.3175) H17D(0.9422) H17E(0.8304) H17F(0.8793) H11D(0.1128) H11E(0.0267)
 H11F(0.1447) H18(0.7303) H19(0.9379)
 Fixed Z: H5A(0.0408) H10A(0.2825) H10B(0.2072) H5B(0.5295) H10C(0.6405)
 H10D(0.7285) H16A(0.0274) H16B(-0.0506) H12A(0.6819) H12B(0.7481) H12C(0.0159)
 H12D(0.0848) H14A(-0.0953) H14B(-0.0843) H14C(0.4885) H14D(0.405) H15A(0.4288)
 H15B(0.5179) H15C(0.5306) H13A(0.6705) H13B(0.745) H13C(0.7853) H11A(0.6202)
 H11B(0.7371) H11C(0.7024) H16C(0.2264) H16D(0.1274) H15D(-0.053) H15E(0.0517)
 H15F(0.0322) H17A(0.1095) H17B(0.212) H17C(0.1135) H13D(0.0706) H13E(0.1868)
 H13F(0.1251) H17D(0.0545) H17E(0.0725) H17F(0.1527) H11D(0.3331) H11E(0.3745)
 H11F(0.4083) H18(0.3651) H19(0.2177)
;
_shelx_res_checksum              504
_shelx_hkl_checksum              64908
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'