Solvent-Controlled Assembly of Manganese(II) Tetrachloroterephthalates with 1D Chain, 2D Layer, and 3D Coordination Architectures
Chen, Sheng-Chun; Zhang, Zhi-Hui; Huang, Kun-Lin; Chen, Qun; He, Ming-Yang; Cui, Ai-Jun; Li, Chao; Liu, Qi; Du, Miao; Crystal Growth & Design 8 (2008) 3437–; doi:10.1021/cg8003905

data_4503756
_publ_section_title
;
 Solvent-Controlled Assembly of Manganese(II) Tetrachloroterephthalates
 with 1D Chain, 2D Layer, and 3D Coordination Architectures
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3437
_journal_paper_doi               10.1021/cg8003905
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C12 H12 Cl4 Mn O8, 2(C2 H4 O)'
_chemical_formula_sum            'C16 H12 Cl4 Mn O10'
_chemical_formula_weight         561.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                77.7220(10)
_cell_angle_beta                 77.7310(10)
_cell_angle_gamma                72.1660(10)
_cell_formula_units_Z            1
_cell_length_a                   7.5474(10)
_cell_length_b                   7.7557(10)
_cell_length_c                   10.2307(13)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.761
_cell_measurement_theta_min      0.689
_cell_volume                     550.01(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4826
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             289.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0570P)^2^+0.5515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                2302
_reflns_number_total             2550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8003905-file002.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C16 H12 Cl4 Mn1 O10'
_cod_database_code               4503756