Arene non-innocence in dinuclear complexes of Fe, Co, and Ni supported by a para-terphenyl diphosphine
Kyle T. Horak; Alexandra Velian; Michael W. Day; Theodor Agapie; Chem.Commun. 50 (2014) 4427–; doi:10.1039/C4CC00838C

data_7112258
_publ_section_title
;
 Arene non-innocence in dinuclear complexes of Fe, Co, and Ni supported by
 a para-terphenyl diphosphine
;
_journal_name_full               Chem.Commun.
_journal_page_first              4427
_journal_paper_doi               10.1039/C4CC00838C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C33 H40 Co2 O3 P2, C6 H6'
_chemical_formula_sum            'C39 H46 Co2 O3 P2'
_chemical_formula_weight         742.56
_chemical_name_systematic
;
?
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.975(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0645(4)
_cell_length_b                   11.1061(5)
_cell_length_c                   32.2620(14)
_cell_measurement_reflns_used    9661
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.73
_cell_measurement_theta_min      2.53
_cell_volume                     3604.0(3)
_computing_cell_refinement       'Bruker SAINT-Plus v7.34A'
_computing_data_collection       'Bruker APEX2 v2.1-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.34A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w scans; 12 settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            91553
_diffrn_reflns_theta_full        36.81
_diffrn_reflns_theta_max         36.81
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.8182
_exptl_absorpt_correction_T_min  0.7585
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark green'
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
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_refine_ls_number_reflns         18041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.517
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                11841
_reflns_number_total             18041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00838c2.cif
_cod_data_source_block           av12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'Sigma' changed to 'sigma'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7112258