Solvent Influence on Sizes of Channels in Three New Co(II) Complexes, Exhibiting an Active Replaceable Coordinated Site
Huang, Wen-Huan; Yang, Guo-Ping; Chen, Jun; Chen, Xin; Zhang, Cui-Ping; Wang, Yao-Yu; Shi, Qi-Zhen; Crystal Growth & Design 13 (2013) 66–; doi:10.1021/cg301146u

data_4507169
_publ_section_title
;
 Solvent Influence on Sizes of Channels in Three New Co(II) Complexes,
 Exhibiting an Active Replaceable Coordinated Site
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              66
_journal_paper_doi               10.1021/cg301146u
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C62 H66 Co3 N4 O26'
_chemical_formula_weight         1459.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.915(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.568(2)
_cell_length_b                   11.2720(13)
_cell_length_c                   17.955(2)
_cell_measurement_temperature    296(2)
_cell_volume                     3198.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15693
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1510
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0905P)^2^+0.1846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                3891
_reflns_number_total             5678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301146u_si_004.cif
_cod_data_source_block           xb5706_0m
_cod_original_cell_volume        3197.9(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4507169