Two new cobalt(II) rhodamine 6G hydrazone complexes: structure, fluorescence and magnetism
Yuan, Juan; Wang, Xia; Zhang, Nan; Liu, Mei-Jiao; Kou, Hui-Zhong; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618015541

data_2021337
_publ_section_title
;
 Two new cobalt(II) rhodamine 6G hydrazone complexes: structure,
 fluorescence and magnetism
;
_journal_coeditor_code           CU3135
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618015541
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Co (C32 H30 Br1 N5 O2)2] (Cl O4)2, C H2 Cl2, 2C H4 O'
_chemical_formula_moiety
'C64 H60 Br2 Co N10 O4 2+, 2(Cl O4 -), C H2 Cl2, 2(C H4 O)'
_chemical_formula_sum            'C67 H70 Br2 Cl4 Co N10 O14'
_chemical_formula_weight         1599.88
_chemical_name_common
;Bis(6-bromopyridine-2-carbaldehyde rhodamine 6G hydrazone)cobalt(II)
bis(perchlorate)--dichloromethane--methanol (1/1/2)
;
_chemical_name_systematic
;Bis{<i>N</i>-[(6-bromopyridin-2-yl)methylidene]-2-[6-ethylamino-3-(ethyliminiumyl)-2,7-dimethyl-3<i>H</i>-xanthen-9-yl]benzene-1-carbohydrazonate}cobalt(II) bis(perchlorate)--dichloromethane --methanol
(1/1/2)
;
_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
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                95.741(2)
_cell_angle_beta                 107.412(3)
_cell_angle_gamma                105.197(3)
_cell_formula_units_Z            2
_cell_length_a                   13.2358(5)
_cell_length_b                   16.3228(5)
_cell_length_c                   17.8925(5)
_cell_measurement_reflns_used    11414
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      76.2280
_cell_measurement_theta_min      4.2140
_cell_volume                     3492.0(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an AtlasS2 detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49981
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;
(CrysAlis PRO; Rigaku OD, 2017)
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       block
_exptl_crystal_F_000             1638
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.780
_refine_diff_density_min         -1.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         14225
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0666
_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^)+(0.1212P)^2^+3.4690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                12089
_reflns_number_total             14225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3135sup1.cif
_cod_data_source_block           1
_cod_database_code               2021337
_cod_database_fobs_code          2021337