Carbon dioxide binding at a Ni/Fe center: synthesis and characterization of Ni(η1-CO2-κC) and Ni-μ-CO2-κC:κ2O,O′-Fe
Yoo, Changho; Lee, Yunho; Chem. Sci. 8 (2017) 600–; doi:10.1039/C6SC03450K

data_1544006
_publ_section_title
;
 Carbon dioxide binding at a Ni/Fe center: synthesis and characterization
 of Ni(\h1-CO2-\kC) and Ni-\m-CO2-\kC:\k2O,O&#x2032;-Fe
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              600
_journal_paper_doi               10.1039/C6SC03450K
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C51 H88 N Na Ni O14 P2'
_chemical_formula_sum            'C51 H88 N Na Ni O14 P2'
_chemical_formula_weight         1082.86
_chemical_name_common            {Na(12-C-4)2}{(PNP)NiCOO}
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-01 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.7920(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7564(6)
_cell_length_b                   15.4421(6)
_cell_length_c                   21.3159(8)
_cell_measurement_reflns_used    220892
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      34.44
_cell_measurement_theta_min      2.78
_cell_volume                     5476.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            220892
_diffrn_reflns_theta_full        34.44
_diffrn_reflns_theta_max         34.44
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.9310
_exptl_absorpt_correction_T_min  0.8490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         23051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+2.7441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                14432
_reflns_number_total             23051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc03450k2.cif
_cod_data_source_block           n0466a-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1544006--1544007.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1544006