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_7124614
_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 Co N4 O4, C H2 Cl2'
_chemical_formula_sum            'C35 H44 Cl2 Co N4 O4'
_chemical_formula_weight         714.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 102.894(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3525(11)
_cell_length_b                   13.8340(9)
_cell_length_c                   14.8976(9)
_cell_measurement_reflns_used    3823
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.20
_cell_volume                     3486.1(4)
_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      150.0
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_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  0.0672
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15728
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.902
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction'
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       needle
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0396P)^2^+8.3358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1160
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2266
_reflns_number_total             3074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc01961g2.cif
_cod_data_source_block           co_pdp
_cod_database_code               7124614
_olex2_refinement_description
;
1. Others
 Fixed U12: Co1(0) C18(0)
 Fixed U23: Co1(0) C18(0)
 Fixed Uiso: H14A(0.031) H14B(0.031) H12A(0.032) H12B(0.032) H5(0.025)
 H13A(0.057) H13B(0.057) H13C(0.057) H10A(0.045) H10B(0.045) H15A(0.057)
 H15B(0.057) H15C(0.057) H16A(0.04) H16B(0.04) H17A(0.063) H17B(0.063)
 H17C(0.063) H11A(0.105) H11B(0.105) H11C(0.105)
 Fixed X: Co1(0.5) H14A(0.2957) H14B(0.2209) H12A(0.5468) H12B(0.4799)
 H5(0.3974) H13A(0.3931) H13B(0.46) H13C(0.4211) H10A(0.7051) H10B(0.6806)
 H15A(0.174) H15B(0.2488) H15C(0.1835) H16A(0.1802) H16B(0.1753) H17A(0.2585)
 H17B(0.1745) H17C(0.2515) H11A(0.6203) H11B(0.6895) H11C(0.6021) C18(0)
 Fixed Y: H14A(0.4588) H14B(0.4156) H12A(0.6893) H12B(0.6125) H5(0.5708)
 H13A(0.7405) H13B(0.8177) H13C(0.7525) H10A(0.7769) H10B(0.7324) H15A(0.575)
 H15B(0.6182) H15C(0.5571) H16A(0.4295) H16B(0.3804) H17A(0.2988) H17B(0.2618)
 H17C(0.2493) H11A(0.9088) H11B(0.9007) H11C(0.8651)
 Fixed Z: Co1(0.25) H14A(0.4794) H14B(0.4077) H12A(0.6683) H12B(0.6246)
 H5(0.4864) H13A(0.5628) H13B(0.6053) H13C(0.6721) H10A(0.5397) H10B(0.6282)
 H15A(0.3684) H15B(0.4401) H15C(0.4765) H16A(0.1602) H16B(0.2558) H17A(0.1292)
 H17B(0.1427) H17C(0.2241) H11A(0.5453) H11B(0.6362) H11C(0.6379) C18(0.25)
;
_shelx_res_checksum              11518
_shelx_hkl_checksum              62212
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'