Non-Interpenetrated Square-Grid Coordination Polymers Synthesized Using an Extremely Long N,N'-Type Ligand
Chun-Long Chen; Andrea M. Goforth; Mark D. Smith; Cheng-Yong Su; Hans-Conrad zur Loye; Inorganic Chemistry 44 (2005) 8762–8769; doi:10.1021/ic051068o

data_4310092
_publ_section_title
;
Non-Interpenetrated Square-Grid Coordination Polymers Synthesized Using an
Extremely Long N,N'-Type Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8762
_journal_page_last               8769
_journal_paper_doi               10.1021/ic051068o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
; 
C44 H40 N12 Zn, 2(B F4), 2.564(C6 H6), 
1.576(C3 H7 N O), 2.538(C O), 0.916(O) 
;
_chemical_formula_sum            'C66.64 H66.41 B2 F8 N13.57 O5.03 Zn'
_chemical_formula_weight         1377.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.131(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2553(7)
_cell_length_b                   19.4349(14)
_cell_length_c                   37.201(3)
_cell_measurement_reflns_used    6891
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      23.136
_cell_measurement_theta_min      2.166
_cell_volume                     7413.1(9)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.1385
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            58400
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_correction_T_min  0.8106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2854
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         10709
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0724
_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^)+(0.0722P)^2^+17.5128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                8093
_reflns_number_total             10709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051068osi20050629_090435_5.cif
_cod_data_source_block           Complex4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4310092