Chromium-Catalyzed CO2–Epoxide Copolymerization
Gurnham, Joanna; Gambarotta, Sandro; Korobkov, Ilia; Jasinska-Walc, Lidia; Duchateau, Robbert; Organometallics 33 (2014) 4401–; doi:10.1021/om5005644

data_4084266
_publ_section_title
;
 Chromium-Catalyzed CO2--Epoxide Copolymerization
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4401
_journal_paper_doi               10.1021/om5005644
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C19 H28 Cr N2 O4'
_chemical_formula_weight         400.43
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 78.758(3)
_cell_angle_gamma                73.791(3)
_cell_formula_units_Z            2
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_cell_length_b                   12.0983(6)
_cell_length_c                   12.2994(5)
_cell_measurement_reflns_used    1925
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      2.90
_cell_volume                     1027.36(9)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.581
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       plate
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+0.7065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                1817
_reflns_number_total             2489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5005644_si_001.cif
_cod_data_source_block           sg301
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1027.36(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4084266