Bent tritopic carboxylates for coordination networks: clues to the origin of self-penetration
Chen, Jin-Xiang; Zhao, Hai-Qing; Li, Huan-Huan; Huang, Sheng-Li; Ding, Ni-Ni; Chen, Wen-Hua; Young, David J.; Zhang, Wen-Hua; Andy Hor, T. S.; CrystEngComm 16 (2014) 7722–; doi:10.1039/C4CE00830H

data_7217503
_publ_section_title
;
 Bent tritopic carboxylates for coordination networks: clues to the origin
 of self-penetration
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7722
_journal_paper_doi               10.1039/C4CE00830H
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'2(C27 H19 Cu N3 O7), C12 H10 Cu N2 O, 2(N O3)'
_chemical_formula_sum            'C66 H48 Cu3 N10 O21'
_chemical_formula_weight         1507.76
_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
_audit_update_record
;
2014-04-12 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.047(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.925(3)
_cell_length_b                   13.2450(11)
_cell_length_c                   19.2577(15)
_cell_measurement_reflns_used    9602
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.15
_cell_measurement_theta_min      2.56
_cell_volume                     7580.6(11)
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker ApexII'
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40631
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.7128
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3076
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8050
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1666P)^2^+5.7719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2443
_refine_ls_wR_factor_ref         0.2613
_reflns_number_gt                5627
_reflns_number_total             8050
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216693
_cod_data_source_file            c4ce00830h2.cif
_cod_data_source_block           Cpx4
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7217503