Coordination polymers based on 3,3′,4,4′-benzophenone-tetracarboxylate and N-containing pillars: syntheses, structure, characterization and properties
Yang, Li-Rong; Zhang, Huai-Min; You, Qian-qian; Wu, Lan-Zhi; Liu, Liu; Song, Shuang; CrystEngComm 15 (2013) 7505–; doi:10.1039/c3ce40456k

data_7214585
_publ_section_title
;
 Coordination polymers based on
 3,3&#x2032;,4,4&#x2032;-benzophenone-tetracarboxylate and N-containing
 pillars: syntheses, structure, characterization and properties
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7505
_journal_paper_doi               10.1039/c3ce40456k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C65 H38 Mn2 N8 O9, 2(H2 O)'
_chemical_formula_sum            'C65 H42 Mn2 N8 O11'
_chemical_formula_weight         1220.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 110.705(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.460(4)
_cell_length_b                   9.9842(14)
_cell_length_c                   23.479(3)
_cell_measurement_reflns_used    489
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.85
_cell_measurement_theta_min      2.53
_cell_volume                     5363.6(13)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2009)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       '\f and \w 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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13329
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.8939
_exptl_absorpt_correction_T_min  0.7950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.627
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0752P)^2^+2.5425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                3650
_reflns_number_total             4710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40456k.txt
_cod_data_source_block           3320
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7214585