Syntheses of two coordination polymers with rutile-type topology and the single-crystal-to-single-crystal transformation of Mg(ii) complex induced by methanol
He, Yuan-Chun; Guo, Jiao; Zhang, Hong-Mei; Yang, Jin; Liu, Ying-Ying; Ma, Jian-Fang; CrystEngComm 16 (2014) 4210–; doi:10.1039/c3ce42660b

data_7215696
_publ_section_title
;
 Syntheses of two coordination polymers with rutile-type topology and the
 single-crystal-to-single-crystal transformation of Mg(ii) complex induced
 by methanol
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              4210
_journal_paper_doi               10.1039/c3ce42660b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C12 H10 Mn N2 O5'
_chemical_formula_sum            'C12 H10 Mn N2 O5'
_chemical_formula_weight         317.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 101.633(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9165(6)
_cell_length_b                   13.0528(7)
_cell_length_c                   10.9693(7)
_cell_measurement_reflns_used    3873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.3298
_cell_measurement_theta_min      2.9647
_cell_volume                     1390.68(15)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21604
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         37.42
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.8299
_exptl_absorpt_correction_T_min  0.8080
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.58(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         13119
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+0.4083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.2182
_reflns_number_gt                6676
_reflns_number_total             13119
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce42660b2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1390.68(14)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7215696