Co3±Based Building Blocks with Appended Phenol and Catechol Groups: Examples of Placing Hydrogen-Bond Donors and Acceptors in a Single Molecule
Ali, Afsar; Hundal, Geeta; Gupta, Rajeev; Crystal Growth & Design 12 (2012) 1308–; doi:10.1021/cg201369g

data_4505506
_publ_section_title
;
 Co3+-Based Building Blocks with Appended Phenol and Catechol Groups:
 Examples of Placing Hydrogen-Bond Donors and Acceptors in a Single
 Molecule
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1308
_journal_paper_doi               10.1021/cg201369g
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C42 H29 Co N6 O13'
_chemical_formula_weight         884.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   25.1860(17)
_cell_length_b                   25.1860(17)
_cell_length_c                   33.184(3)
_cell_measurement_temperature    120(2)
_cell_volume                     18230(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            56177
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.9245
_exptl_absorpt_correction_T_min  0.9156
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8172
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0982P)^2^+74.7817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2052
_reflns_number_gt                3396
_reflns_number_total             3577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201369g_si_001.cif
_cod_data_source_block           3P
_cod_database_code               4505506