Solvent-Induced Synthesis of Zinc(II) and Manganese(II) Coordination Polymers with a Semirigid Tetracarboxylic Acid
Qu, Ling-Ling; Zhu, You-Long; Li, Yi-Zhi; Du, Hong-Bin; You, Xiao-Zeng; Crystal Growth & Design 11 (2011) 2444–; doi:10.1021/cg200229h

data_4500738
_publ_section_title
;
 Solvent-Induced Synthesis of Zinc(II) and Manganese(II) Coordination
 Polymers with a Semirigid Tetracarboxylic Acid
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2444
_journal_paper_doi               10.1021/cg200229h
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C38 H42 Mn N2 O14'
_chemical_formula_weight         805.68
_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                77.0740(10)
_cell_angle_beta                 78.2320(10)
_cell_angle_gamma                76.9100(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4542(8)
_cell_length_b                   13.8140(10)
_cell_length_c                   13.9456(11)
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.54
_cell_volume                     1886.8(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10409
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.9130
_exptl_absorpt_correction_T_min  0.8911
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0600P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                5464
_reflns_number_total             7272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200229h_si_002.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      p_-1
_cod_database_code               4500738