Structural diversity in new coordination polymers modulated by semirigid ether-linked pyridine-phthalate building block and ancillary ligands: syntheses, structures, and luminescence properties
Yang, Li-Zi; Fang, Ran; Dou, Wei; Kirillov, Alexander M.; Xu, Cai-ling; Liu, Wei-Sheng; CrystEngComm 17 (2015) 3117–; doi:10.1039/C5CE00341E

data_7219845
_publ_section_title
;
 Structural diversity in new coordination polymers modulated by semirigid
 ether-linked pyridine-phthalate building block and ancillary ligands:
 syntheses, structures, and luminescence properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3117
_journal_paper_doi               10.1039/C5CE00341E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         '0.04(C100 H68 Cd4 N20 O20), 0.14(H2 O)'
_chemical_formula_sum            'C3.57 H2.71 Cd0.14 N0.71 O0.86'
_chemical_formula_weight         85.41
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-06
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-02-09 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.332(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            28
_cell_length_a                   13.9673(5)
_cell_length_b                   11.3875(2)
_cell_length_c                   14.9718(4)
_cell_measurement_reflns_used    4099
_cell_measurement_temperature    293.22(10)
_cell_measurement_theta_max      30.0780
_cell_measurement_theta_min      3.2730
_cell_volume                     2356.17(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.22(10)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -85.00   -4.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1154  -38.0000    0.0000 81

  2 omega  -91.00   11.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1154  -77.0000 -180.0000 102

  3 omega    7.00   40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2716  -36.0000 -101.0000 33
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0433661000
_diffrn_orient_matrix_UB_12      -0.0273615000
_diffrn_orient_matrix_UB_13      0.0203010000
_diffrn_orient_matrix_UB_21      -0.0216694000
_diffrn_orient_matrix_UB_22      -0.0559588000
_diffrn_orient_matrix_UB_23      -0.0088570000
_diffrn_orient_matrix_UB_31      0.0168726000
_diffrn_orient_matrix_UB_32      -0.0014259000
_diffrn_orient_matrix_UB_33      -0.0424285000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10446
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.58
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4215
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+1.7808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                3022
_reflns_number_total             4215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00341e2.cif
_cod_data_source_block           0715-4-cd(no3)2
_cod_depositor_comments
'Adding full bibliography for 7219841--7219847.cif.'
_cod_original_cell_volume        2356.18(11)
_cod_database_code               7219845
_chemical_oxdiff_formula         'C H O N Cd'
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.02
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Free rotating group:
 O12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C12(H12), C33(H33), C34(H34), C1(H1), C13(H13), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C28(H28), C35(H35),
  C32(H32)
;
_olex2_submission_special_instructions 'No special instructions were received'