Coordination polymers and metallomacrocycles based on bis(pyridylcarbamate) ligands with flexible glycol spacers
Xia, Yana; Li, Shaoguang; Wu, Biao; Liu, Yanyan; Yang, Xiao-Juan; CrystEngComm 13 (2011) 5763–; doi:10.1039/c1ce05392b

data_7206515
_publ_section_title
;
 Coordination polymers and metallomacrocycles based on
 bis(pyridylcarbamate) ligands with flexible glycol spacers
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5763
_journal_paper_doi               10.1039/c1ce05392b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C16 H18 Br2 N4 O4 Zn'
_chemical_formula_weight         555.53
_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
;
2011-05-17 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.568(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.136(10)
_cell_length_b                   10.495(8)
_cell_length_c                   16.018(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2017(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       '\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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8241
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    5.207
_exptl_absorpt_correction_T_max  0.5738
_exptl_absorpt_correction_T_min  0.3938
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+1.3601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                1911
_reflns_number_total             2454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05392b.txt
_cod_data_source_block           X6
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7206515