Crystal structure of abelsonite, the only known crystalline geoporphyrin
Daniel R. Hummer; Bruce C. Noll; Robert M. Hazen; Robert T. Downs; American Mineralogist 102 (2017) 1129–1132; doi:10.2138/am-2017-5927

data_1551886
_publ_contact_author_address
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_publ_contact_author_email       daniel.hummer@siu.edu
_publ_contact_author_name        'Daniel Hummer'
_publ_contact_author_phone       814-321-8859
_publ_section_title
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 Crystal structure of abelsonite, the only known crystalline geoporphyrin
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_journal_name_full               'American Mineralogist'
_journal_page_first              1129
_journal_page_last               1132
_journal_paper_doi               10.2138/am-2017-5927
_journal_volume                  102
_journal_year                    2017
_chemical_compound_source        'Green River formation Uinta Co. Utah'
_chemical_formula_moiety         'C31 H32 N4 Ni'
_chemical_formula_sum            'C31 H32 N4 Ni'
_chemical_formula_weight         519.31
_chemical_name_common            abelsonite
_chemical_name_mineral           abelsonite
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX3 v2016.9-0'
_cell_angle_alpha                90.465(2)
_cell_angle_beta                 113.158(2)
_cell_angle_gamma                78.080(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4416(5)
_cell_length_b                   10.8919(7)
_cell_length_c                   7.2749(4)
_cell_measurement_reflns_used    8178
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.2991
_cell_measurement_theta_min      2.6905
_cell_volume                     599.74(6)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection
' BIS 3.0.26/2012-11-20 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            24224
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.69
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS HB'
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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Krause, L.; Herbst-Irmer, R.; Sheldrick, G. M.; Stalke, D. (2015). J. Appl.
Cryst. 48, 3-10.
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_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         2195
_refine_ls_number_restraints     346
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0415P)^2^+0.5633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                1911
_reflns_number_total             2195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            5927hummer.cif
_cod_data_source_block           Abelsonite
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               1551886
_shelx_res_checksum              92489
_shelx_hkl_checksum              5059