Control of the Crystallization Process and Structure Dimensionality of Mg‒Benzene‒1,3,5-Tricarboxylates by Tuning Solvent Composition
Mazaj, Matjaž; Birsa Čelič, Tadeja; Mali, Gregor; Rangus, Mojca; Kaučič, Venčeslav; Zabukovec Logar, Nataša; Crystal Growth & Design 13 (2013) 3825–; doi:10.1021/cg400929z

data_4508105
_publ_section_title
;
 Control of the Crystallization Process and Structure Dimensionality of
 Mg--Benzene--1,3,5-Tricarboxylates by Tuning Solvent Composition
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3825
_journal_paper_doi               10.1021/cg400929z
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C18 H6 Mg3 O12'
_chemical_formula_weight         487.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.135(4)
_cell_angle_beta                 66.148(4)
_cell_angle_gamma                66.148(4)
_cell_formula_units_Z            1
_cell_length_a                   7.7922(2)
_cell_length_b                   7.7932(2)
_cell_length_c                   7.7929(2)
_cell_measurement_temperature    293(2)
_cell_volume                     379.06(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.1001
_diffrn_reflns_av_sigmaI/netI    0.1158
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2862
_diffrn_reflns_theta_full        27.31
_diffrn_reflns_theta_max         27.31
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_correction_T_min  0.9938
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    2.13
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             126
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0854
_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^)+(0.1205P)^2^+0.8892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2552
_reflns_number_gt                1020
_reflns_number_total             1631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400929z_si_004.cif
_cod_data_source_block           k1325
_cod_original_cell_volume        379.056(17)
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               4508105