Methanol mediated crystal transformations in a solvatochromic metal organic framework constructed from Co(ii) and 4-(4-pyridyl) benzoate
Mehlana, Gift; Ramon, Gaëlle; Bourne, Susan A.; CrystEngComm 15 (2013) 9521–; doi:10.1039/c3ce41064a

data_7214533
_publ_section_title
;
 Methanol mediated crystal transformations in a solvatochromic metal
 organic framework constructed from Co(ii) and 4-(4-pyridyl) benzoate
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9521
_journal_paper_doi               10.1039/c3ce41064a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C26.4 H24.2 Co N2 O7.1'
_chemical_formula_weight         542.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_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            3
_cell_length_a                   10.7022(4)
_cell_length_b                   10.7022(4)
_cell_length_c                   22.8742(19)
_cell_measurement_temperature    173(2)
_cell_volume                     2268.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9657
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.9513
_exptl_absorpt_correction_T_min  0.9219
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             841
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.298
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         2578
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.297
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.1046
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2944
_refine_ls_wR_factor_ref         0.3235
_reflns_number_gt                1836
_reflns_number_total             2578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41064a.txt
_cod_data_source_block           c:\gift\struct~2\copy(2~1\44co1mdy
_cod_original_sg_symbol_H-M      P32
_cod_original_formula_sum        'C26.40 H24.20 Co N2 O7.10'
_cod_database_code               7214533