Assembling an alkyl rotor to access abrupt and reversible crystalline deformation of a cobalt(II) complex
Sheng-Qun Su; Takashi Kamachi; Zi-Shuo Yao; You-Gui Huang; Yoshihito Shiota; Kazunari Yoshizawa; Nobuaki Azuma; Yuji Miyazaki; Motohiro Nakano; Goro Maruta; Sadamu Takeda; Soonchul Kang; Shinji Kanegawa; Osamu Sato; Nature Communications 6 (2015) 8810–; doi:10.1038/ncomms9810

data_1548175
_publ_section_title
;
 Assembling an alkyl rotor to access abrupt and reversible crystalline
 deformation of a cobalt(II) complex
;
_journal_name_full               'Nature Communications'
_journal_page_first              8810
_journal_paper_doi               10.1038/ncomms9810
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C22 H29 Co N7 O8'
_chemical_formula_sum            'C22 H29 Co N7 O8'
_chemical_formula_weight         578.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.744(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.000(2)
_cell_length_b                   16.030(3)
_cell_length_c                   15.347(3)
_cell_measurement_reflns_used    5361
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.77
_cell_volume                     2591.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Molybdenum
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23496
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.9313
_exptl_absorpt_correction_T_min  0.8515
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0833
_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^)+(0.0784P)^2^+7.1134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2006
_reflns_number_gt                4862
_reflns_number_total             5361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            18.cif
_cod_data_source_block           18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        2591.4(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1548175