Structures and third-order nonlinear optical properties of two three-dimensional Cd(ii) coordination polymers with trinodal (3, 4, 5) and dinodal (4, 5) connected network topologies
Lian, Zhaoxun; Jiang, Kai; Lou, Tianjun; RSC Adv. 5 (2015) 82781–; doi:10.1039/C5RA14734D

data_7222354
_publ_section_title
;
 Structures and third-order nonlinear optical properties of two
 three-dimensional Cd(ii) coordination polymers with trinodal (3, 4, 5)
 and dinodal (4, 5) connected network topologies
;
_journal_issue                   101
_journal_name_full               'RSC Adv.'
_journal_page_first              82781
_journal_paper_doi               10.1039/C5RA14734D
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         '0.5(C144 H128 Cd6 N32 O32 S4), 10(H2 O)'
_chemical_formula_sum            'C72 H86 Cd3 N16 O26 S2'
_chemical_formula_weight         1992.88
_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   mixed
_audit_creation_date             2015-09-15
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.09.11 svn.r3215 for OlexSys, GUI svn.r5091)
;
_audit_update_record
;
2015-09-15 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.196(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6010(17)
_cell_length_b                   17.872(3)
_cell_length_c                   21.185(4)
_cell_measurement_reflns_used    5676
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.24
_cell_volume                     3990.3(12)
_computing_cell_refinement       'Bruker SMART (Bruker, 2007)'
_computing_data_collection       'Bruker SMART (Bruker, 2007)'
_computing_data_reduction        'Bruker SMART (Bruker, 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27258
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.655
_diffrn_reflns_theta_min         1.494
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         9224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+7.6050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6773
_reflns_number_total             9224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra14734d1.cif
_cod_data_source_block           14
_cod_original_cell_volume        3990.4(11)
_cod_database_code               7222354
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H8A,H8B} of O8, {H9A,H9B} of O9, {H10A,H10B} of O10, All
  C(H,H) groups
 At 1.5 times of:
  {H11C,H11D} of O11, {H12A,H12B} of O12A, {H13C,H13D} of O13B, {H13A,H13B}
  of O13A, {H12C,H12D} of O12B
2. Others
 Sof(O12B)=Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(O12A)=Sof(H12A)=Sof(H12B)=FVAR(1)
 Sof(O13A)=Sof(H13A)=Sof(H13B)=1-FVAR(2)
 Sof(O13B)=Sof(H13C)=Sof(H13D)=FVAR(2)
3.a Riding coordinates:
 O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B), O11(H11C,H11D), O12A(H12A,H12B),
 O12B(H12C,H12D), O13A(H13A,H13B), O13B(H13C,H13D)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C21(H21A,H21B), C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C20(H20), C22(H22), C23(H23), C24(H24), C26(H26),
  C28(H28), C30(H30), C34(H34), C35(H35), C36(H36)
;
_shelx_res_checksum              17073
_shelx_hkl_checksum              24884
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'