Probing bistability in Fe(II) and Co(II) complexes with an unsymmetrically substituted quinonoid ligand.
van der Meer, Margarethe; Rechkemmer, Yvonne; Breitgoff, Frauke D.; Dechert, Sebastian; Marx, Raphael; Dörfel, María; Neugebauer, Petr; van Slageren, Joris; Sarkar, Biprajit; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8394–8403; doi:10.1039/c6dt00757k

data_7038961
_publ_section_title
;
 Probing bistability in Fe(II) and Co(II) complexes with an
 unsymmetrically substituted quinonoid ligand.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8394
_journal_page_last               8403
_journal_paper_doi               10.1039/c6dt00757k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C36 H36 Cl2 Co N5 O3 +, B F4 -, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H40 B Cl6 Co F4 N5 O3'
_chemical_formula_weight         973.19
_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_block_doi                 10.5517/cc149wr2
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-09 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.216(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.925(3)
_cell_length_b                   15.360(3)
_cell_length_c                   17.764(3)
_cell_measurement_reflns_used    5201
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      1.69
_cell_volume                     4342.0(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34967
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.112
_diffrn_reflns_theta_max         25.112
_diffrn_reflns_theta_min         1.685
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       needle
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
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_refine_diff_density_min         -0.668
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7707
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0946
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_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^)+(0.0627P)^2^+10.0749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1629
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5201
_reflns_number_total             7707
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00757k2.cif
_cod_data_source_block           sar447m
_cod_depositor_comments
'Adding full bibliography for 7038960--7038961.cif.'
_cod_database_code               7038961
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.937
_shelx_res_checksum              97867