Color tunable entangled coordination polymers based on long flexible bis(imidazole) ligands and phenylenediacetate
Zhang, Mei-Li; Wang, Ji-Jiang; Ma, Zhen-Zhen; Qiao, Lei; New J. Chem. 41 (2017) 12139–12146; doi:10.1039/C7NJ00645D

data_7056597
_publ_section_title
;
 Color tunable entangled coordination polymers based on long flexible
 bis(imidazole) ligands and phenylenediacetate
;
_journal_issue                   20
_journal_name_full               'New J. Chem.'
_journal_page_first              12139
_journal_page_last               12146
_journal_paper_doi               10.1039/C7NJ00645D
_journal_volume                  41
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         '0.5(C120 H100 Cd4 N16 O16)'
_chemical_formula_sum            'C60 H50 Cd2 N8 O8'
_chemical_formula_weight         1235.94
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2017-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-09-12 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 132.795(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.5339(13)
_cell_length_b                   16.7657(12)
_cell_length_c                   12.7103(9)
_cell_measurement_reflns_used    7698
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      2.32
_cell_volume                     2741.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.7769
_diffrn_measured_fraction_theta_max 0.7769
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0117
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7640
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.8916
_exptl_absorpt_correction_T_min  0.8637
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.4970
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1249.2953
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.2322
_refine_diff_density_min         -0.2592
_refine_diff_density_rms         0.0323
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.022(17)
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             6.4331
_refine_ls_goodness_of_fit_ref   1.0334
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    47
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0334
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.1975
_refine_ls_shift/su_mean         0.0295
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+0.5295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0515
_reflns_Friedel_coverage         0.540
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              20
_reflns_limit_k_min              -15
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_gt                3861
_reflns_number_total             3977
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7nj00645d2.cif
_cod_data_source_block           3
_cod_original_cell_volume        2741.7(4)
_cod_original_sg_symbol_Hall     ' C 2y'
_cod_database_code               7056597
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C0aa(H0aa,H0ab), C9(H9a,H9b), C14(H14a,H14b)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C11(H11), C12(H12), C16(H16), C17(H17),
 C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C13(H13), C28(H28)
;
_olex2_submission_special_instructions 'No special instructions were received'