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_7214532
_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            'C55 H57.9 Co2 N4 O16.35'
_chemical_formula_weight         1154.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 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                 106.0730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.0218(5)
_cell_length_b                   10.5990(3)
_cell_length_c                   18.3064(5)
_cell_measurement_temperature    173(2)
_cell_volume                     3173.63(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57343
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.8938
_exptl_absorpt_correction_T_min  0.7788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1201
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.132
_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   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         15725
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0569
_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^)+(0.1258P)^2^+2.4973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                12839
_reflns_number_total             15725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41064a.txt
_cod_data_source_block           c:\gift\struct~2\co6cf7~1\44co1m
_cod_original_sg_symbol_H-M      Pn
_cod_original_formula_sum        'C55 H57.90 Co2 N4 O16.35'
_cod_database_code               7214532