Spin crossover in Co(ii) metallorods - replacing aliphatic tails by aromatic.
Lee, Young Hoon; Won, Mi Seon; Harrowfield, Jack M.; Kawata, Satoshi; Hayami, Shinya; Kim, Yang; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11507–11521; doi:10.1039/c3dt51396c

data_7021795
_publ_section_title
;
 Spin crossover in Co(ii) metallorods - replacing aliphatic tails by
 aromatic.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11507
_journal_page_last               11521
_journal_paper_doi               10.1039/c3dt51396c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C136.5 H122.5 B2 Co N9.5 O5.5'
_chemical_formula_weight         2064.48
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                100.6210(10)
_cell_angle_beta                 111.9490(10)
_cell_angle_gamma                106.7310(10)
_cell_formula_units_Z            2
_cell_length_a                   16.3925(4)
_cell_length_b                   20.3627(4)
_cell_length_c                   20.4063(4)
_cell_measurement_reflns_used    18911
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.04
_cell_volume                     5714.3(2)
_computing_cell_refinement       "'RAPID AUTO"
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            93176
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.048
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       plate
_exptl_crystal_F_000             2178
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.602
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         26182
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0741
_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^)+(0.1633P)^2^+2.4363P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2259
_refine_ls_wR_factor_ref         0.2511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18911
_reflns_number_total             26182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt51396c.txt
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C136.50 H122.50 B2 Co N9.50 O5.50'
_cod_database_code               7021795
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.959
_shelxl_version_number           2013-2