Stepwise tuning of the substituent groups from mother BTB ligands to two hexaphenylbenzene based ligands for construction of diverse coordination polymers
Wang, Lian-Cheng; Sun, Junliang; Huang, Zhi-Tang; Zheng, Qi-Yu; CrystEngComm 15 (2013) 8511–; doi:10.1039/c3ce40856f

data_7210881
_publ_section_title
;
 Stepwise tuning of the substituent groups from mother BTB ligands to two
 hexaphenylbenzene based ligands for construction of diverse coordination
 polymers
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8511
_journal_paper_doi               10.1039/c3ce40856f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C130 H152 Mn3 N4 O23'
_chemical_formula_weight         2303.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 115.27(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.199(4)
_cell_length_b                   17.4926(19)
_cell_length_c                   23.786(3)
_cell_measurement_reflns_used    20084
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.82
_cell_volume                     12115(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26695
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_correction_T_min  0.9112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4876
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1423
_refine_ls_number_reflns         17843
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0722
_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^)+(0.0847P)^2^+26.4748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                15880
_reflns_number_total             17843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40856f.txt
_cod_data_source_block           MnCc
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7210881