Crystal structure of bis(5-chloro-9,10-anthraquinone-1-carboxylato-κ<i>O</i>)tetraaquacobalt(II) dihydrate
Cai, Wen-Juan; Liu, Bo; Liu, Feng-Yi; Kou, Jun-Feng; Acta Crystallographica Section E 70 (2014) m357–m358; doi:10.1107/S1600536814020972

data_2240008
_publ_section_title
;
 Crystal structure of
 bis(5-chloro-9,10-anthraquinone-1-carboxylato-\k<i>O</i>)tetraaquacobalt(II)
 dihydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m357
_journal_page_last               m358
_journal_paper_doi               10.1107/S1600536814020972
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co (C15 H6 Cl O4)2 (H2 O)4] , 2H2 O'
_chemical_formula_moiety         'C30 H20 Cl2 Co O12, 2(H2 O)'
_chemical_formula_sum            'C30 H24 Cl2 Co O14'
_chemical_formula_weight         738.32
_chemical_name_systematic
;
Bis(5-chloro-9,10-anthraquinone-1-carboxylato-\k<i>O</i>)tetraaquacobalt(II)
dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.97(3)
_cell_angle_beta                 88.86(3)
_cell_angle_gamma                73.35(3)
_cell_formula_units_Z            1
_cell_length_a                   6.8655(14)
_cell_length_b                   8.1623(16)
_cell_length_c                   14.285(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      3.10
_cell_volume                     735.6(3)
_computing_cell_refinement       'CrystalStructure (Rigaku/MSC, 2006)'
_computing_data_collection
;
CrystalStructure (Rigaku/MSC, 2006)
;
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2006)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku MM007-HF CCD (Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7246
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.8703
_exptl_absorpt_correction_T_min  0.8367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>ABSCOR</i>; Higashi, 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             377
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.643
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3329
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0859P)^2^+0.2785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                2171
_reflns_number_total             3329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pj2015sup1.cf
_cod_data_source_block           I
_cod_database_code               2240008
_cod_database_fobs_code          2240008