Spin-state diversity in a series of Co(ii) PNP pincer bromide complexes.
Shaffer, David W.; Bhowmick, Indrani; Rheingold, Arnold L.; Tsay, Charlene; Livesay, Brooke N.; Shores, Matthew P.; Yang, Jenny Y.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17910–17917; doi:10.1039/c6dt03461f

data_7040902
_publ_section_title
;
 Spin-state diversity in a series of Co(ii) PNP pincer bromide complexes.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17910
_journal_page_last               17917
_journal_paper_doi               10.1039/c6dt03461f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C23.25 H43.5 Br2 Cl0.5 Co N P2'
_chemical_formula_weight         635.51
_chemical_name_systematic        (PCNCP)CoBr2
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_block_doi                 10.5517/ccdc.csd.cc13b3yh
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-02 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                94.7370(10)
_cell_angle_beta                 91.7490(10)
_cell_angle_gamma                99.8640(10)
_cell_formula_units_Z            4
_cell_length_a                   12.0654(3)
_cell_length_b                   15.2061(5)
_cell_length_c                   15.6909(5)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.61
_cell_volume                     2823.60(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'doubly curved mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38277
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    3.610
_exptl_absorpt_correction_T_max  0.4208
_exptl_absorpt_correction_T_min  0.3124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1302
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pentane, dichloromethane'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.29
_refine_diff_density_max         2.355
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         11491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+4.5855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                10283
_reflns_number_total             11491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03461f2.cif
_cod_data_source_block           kub_dws01_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 7040902--7040904.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C23.25 H43.50 Br2 Cl0.50 Co N P2'
_cod_database_code               7040902