Chemo-chromism in an orthogonal dabco-based Co(ii) network assembled by methanol-coordination and hydrogen bond formation.
Shiga, Misaki; Kawaguchi, Shogo; Fujibayashi, Masaru; Nishihara, Sadafumi; Inoue, Katsuya; Akutagawa, Tomoyuki; Noro, Shin-Ichiro; Nakamura, Takayoshi; Tsunashima, Ryo; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7656–7662; doi:10.1039/c8dt01220b

data_7046396
_publ_section_title
;
 Chemo-chromism in an orthogonal dabco-based Co(ii) network assembled by
 methanol-coordination and hydrogen bond formation.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7656
_journal_page_last               7662
_journal_paper_doi               10.1039/c8dt01220b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C4 H8 Co0.25 N1.5 O0.5 S0.5'
_chemical_formula_weight         115.88
_chemical_name_common            1-pink
_chemical_name_systematic        MS001
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-04-25 deposited with the CCDC.
2018-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   7.2068(7)
_cell_length_b                   14.2130(10)
_cell_length_c                   21.8914(16)
_cell_measurement_reflns_used    3185
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0132
_cell_volume                     2242.3(3)
_computing_cell_refinement       Crystalclear
_computing_data_collection       Crystalclear
_computing_data_reduction        Crystalclear
_computing_molecular_graphics    pymol
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    Yadokari
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 14.7275
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type
;
Mercury (2x2 bin mode)
;
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7051
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         3.014
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.8802
_exptl_absorpt_correction_T_min  0.7397
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             980
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.670
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+5.4572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1241
_reflns_number_total             1371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01220b2.cif
_cod_data_source_block           120kR
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046396.cif.
;
_cod_original_formula_sum        'C4 H8 Co0.25 N1.50 O0.50 S0.50'
_cod_database_code               7046396
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.561
_shelx_estimated_absorpt_t_max   0.852
_shelx_res_checksum              21071