Structural diversity of coordination polymers controlled by the metal ion as the sole reaction variable
Bai, Jie; Zhou, Hao-Long; Liao, Pei-Qin; Zhang, Wei-Xiong; Chen, Xiao-Ming; CrystEngComm 17 (2015) 4462–; doi:10.1039/C5CE00349K

data_7220317
_publ_section_title
;
 Structural diversity of coordination polymers controlled by the metal ion
 as the sole reaction variable
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4462
_journal_paper_doi               10.1039/C5CE00349K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         '0.5(C52 H29.96 N4 O8 Zn2)'
_chemical_formula_sum            'C26 H14.98 N2 O4 Zn'
_chemical_formula_weight         484.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-02-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-02-14 deposited with the CCDC.
2015-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.02(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.424(18)
_cell_length_b                   32.97(4)
_cell_length_c                   7.432(10)
_cell_measurement_temperature    123(2)
_cell_volume                     4022(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_laue_measured_fraction_full 0.983
_diffrn_reflns_laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14959
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.138
_diffrn_reflns_theta_min         6.537
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.801
_exptl_crystal_description       needle
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.524
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1396P)^2^+1.0220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3147
_reflns_number_total             3610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce00349k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7220317--7220319.cif.'
_cod_original_cell_volume        4022(8)
_cod_database_code               7220317
_shelx_estimated_absorpt_t_max   0.905
_shelx_estimated_absorpt_t_min   0.751
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C10) = Uanis(C9) = Uanis(N1) = Uanis(C13) = Uanis(C12) = Uanis(C11)
Uanis(C9') = Uanis(C10') = Uanis(C11') = Uanis(C12') = Uanis(C13') = Uanis(N1')
3. Others
 Sof(C10)=Sof(C9)=Sof(N1)=Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=Sof(C11)=
 Sof(H11)=1-FVAR(1)
 Sof(C9')=Sof(C10')=Sof(H10')=Sof(C11')=Sof(H11')=Sof(C12')=Sof(H12')=
 Sof(C13')=Sof(H13')=Sof(N1')=FVAR(1)
 Sof(O2)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=Sof(C1)=Sof(C8)=1-FVAR(2)
 Sof(C2')=Sof(C7')=Sof(H7')=Sof(C6')=Sof(H6')=Sof(C5')=Sof(C4')=Sof(H4')=
 Sof(C3')=Sof(H3')=Sof(C8')=Sof(O2')=Sof(C1')=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C7'(H7'), C6'(H6'), C4'(H4'), C3'(H3'),
 C13(H13), C12(H12), C11(H11), C10'(H10'), C11'(H11'), C12'(H12'), C13'(H13')
4.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C2'(C7',C6',C5',C4',C3'), C10(C9,N1,C13,C12,C11),
 C9'(C10',C11',C12',C13',N1')
;
_shelx_res_checksum              98879
_shelx_fab_checksum              89896
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'