A Reversible Octahedral to Trigonal−Bipyramidal Cobalt Coordination Change in an Aquo-Accessible Coordination Network
Fu, Shu-Juan; Cheng, Ching-Yuan; Lin, Kuan-Jiuh; Crystal Growth & Design 7 (2007) 1381–; doi:10.1021/cg070361r

data_4504339
_publ_section_title
;
 A Reversible Octahedral to Trigonal&#x2212;Bipyramidal Cobalt
 Coordination Change in an Aquo-Accessible Coordination Network
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1381
_journal_paper_doi               10.1021/cg070361r
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C14 H18 Co N2 O8 P2'
_chemical_formula_weight         463.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.791(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.237(2)
_cell_length_b                   15.295(3)
_cell_length_c                   9.6444(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1708.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5415
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.241
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                1262
_reflns_number_total             1952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070361rsi20070605_071613.cif
_cod_data_source_block           kj353mm
_cod_database_code               4504339