A highly-flexible cyclic-decavanadate ligand for interconversion of dinuclear- and trinuclear-cobalt(ii) and manganese(ii) cores
Maruyama, Tatsuya; Kikukawa, Yuji; Sakiyama, Hiroshi; Katayama, Misaki; Inada, Yasuhiro; Hayashi, Yoshihito; RSC Adv. 7 (2017) 37666–; doi:10.1039/C7RA05941H

data_7228831
_publ_section_title
;
 A highly-flexible cyclic-decavanadate ligand for interconversion of
 dinuclear- and trinuclear-cobalt(ii) and manganese(ii) cores
;
_journal_issue                   60
_journal_name_full               'RSC Adv.'
_journal_page_first              37666
_journal_paper_doi               10.1039/C7RA05941H
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C48 H114 Co3 N8 O33 V10'
_chemical_formula_weight         2017.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-04-28 deposited with the CCDC.
2017-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.1531(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8703(9)
_cell_length_b                   26.0327(14)
_cell_length_c                   19.7604(11)
_cell_measurement_reflns_used    35305
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.5092
_cell_measurement_theta_min      3.0079
_cell_volume                     8158.2(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'ShelXle (H?bschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            88523
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.008
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  0.7567
_exptl_absorpt_correction_T_min  0.5515
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       Block
_exptl_crystal_F_000             4132
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.607
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.102
_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     951
_refine_ls_number_reflns         18651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0428P)^2^+13.1195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16519
_reflns_number_total             18651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra05941h2.cif
_cod_data_source_block           shelxl
_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 
;
_cod_database_code               7228831
_shelx_estimated_absorpt_t_min   0.720
_shelx_estimated_absorpt_t_max   0.720
_shelxl_version_number           2014-3
_shelx_res_checksum              82560