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_7214531
_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            'C26.5 H27.75 Co N2 O7.38'
_chemical_formula_weight         551.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           90
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_space_group_name_H-M   'P 4 21 2'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.6591(11)
_cell_length_b                   22.6591(11)
_cell_length_c                   12.7035(12)
_cell_measurement_temperature    173(2)
_cell_volume                     6522.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43343
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.8953
_exptl_absorpt_correction_T_min  0.8857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2294
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.063
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         8130
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0666
_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^)+(0.1429P)^2^+6.5693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2142
_refine_ls_wR_factor_ref         0.2347
_reflns_number_gt                6087
_reflns_number_total             8130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41064a.txt
_cod_data_source_block           c:\gift\struct~2\copyof~1\44co1m3
_cod_original_sg_symbol_H-M      P4212
_cod_original_formula_sum        'C26.50 H27.75 Co N2 O7.38'
_cod_database_code               7214531