Crystal structure of tetraaqua-bis(dipyrido[3,2-a:2',3'-c]phenazine)-(biphenylethene-4,4'-dicarboxylato)dicobalt(II) biphenylethene-4,4'-dicarboxylate — water (1:6), [Co2(H2O)4(C18H10N4)2(C16H10O4)][C16H10O4] · 6H2O
Dao-Cheng Xia; Wan-Cheng Li; Ji-Huan Yao; Shuai Shi; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 528–; doi:

data_8102517
_publ_section_title
;
 Crystal structure of
 tetraaqua-bis(dipyrido[3,2-a:2',3'-c]phenazine)-(biphenylethene-4,4'-dicarboxylato)dicobalt(II)
 biphenylethene-4,4'-dicarboxylate --- water (1:6),
 [Co2(H2O)4(C18H10N4)2(C16H10O4)][C16H10O4] &#x00B7; 6H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              528
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety
'C52 H38 Co2 N8 O8, C16 H10 O4, 2(H2 O), 4(O)'
_chemical_formula_sum            'C68 H60 Co2 N8 O18'
_chemical_formula_weight         1395.10
_chemical_name_systematic
;
[Diaqua[bis[dipyrido[3,2-a:2',3'-c]phenazine]
cobalt(II)-biphenylethene-4,4'-dicarboxylato)]] 
[biphenylethene-4,4'-dicarboxylato] three-water solvent
;
_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                83.889(5)
_cell_angle_beta                 83.626(5)
_cell_angle_gamma                78.785(5)
_cell_formula_units_Z            1
_cell_length_a                   7.299(5)
_cell_length_b                   13.865(5)
_cell_length_c                   15.840(5)
_cell_measurement_reflns_used    6303
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      3.01
_cell_volume                     1556.8(13)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12364
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         4.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6303
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0441P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                3566
_reflns_number_total             6303
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1267-2716.cff
_cod_data_source_block           Xia
_cod_database_code               8102517