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_7222355
_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         '0.25(C344 H296 Cd12 N80 O56 S8), 1.5(H4 O2)'
_chemical_formula_sum            'C86 H80 Cd3 N20 O17 S2'
_chemical_formula_weight         2067.02
_chemical_name_systematic
;
 ? 
;
_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   mixed
_audit_creation_date             2015-09-01
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_audit_update_record
;
2015-09-11 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.550(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.955(10)
_cell_length_b                   10.455(5)
_cell_length_c                   24.091(5)
_cell_measurement_reflns_used    4875
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.09
_cell_measurement_theta_min      2.29
_cell_volume                     9009(5)
_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(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.409
_diffrn_reflns_theta_min         1.794
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.639
_refine_diff_density_min         -2.019
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         10960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0729
_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^)+(0.1039P)^2^+23.7831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6777
_reflns_number_total             10960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra14734d1.cif
_cod_data_source_block           22
_cod_database_code               7222355
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C1) = Uanis(N2) = Uanis(C2) = Uanis(C3)
Uanis(C20) = Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C25)
Uanis(C40) = Uanis(C41) = Uanis(C42) = Uanis(C43) = Uanis(C44) = Uanis(C45)
Uanis(N10) = Uanis(C38) = Uanis(N10A) = Uanis(C38A)
3. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H37(0.5) H37A(0.5) H39(0.5) H39A(0.5) C40(0.5)
 H40A(0.25) H40B(0.25) H40C(0.25) H40D(0.25) C41(0.5) C42(0.5) H42(0.5)
 C43(0.5) H43(0.5) C44(0.5) H44(0.5) C45(0.5) C46(0.5) H46(0.5) C47(0.5)
 H47A(0.25) H47B(0.25) H47C(0.25) H47D(0.25) N10(0.5) C38(0.5) C38A(0.5)
 N10A(0.5)
4.a Riding coordinates:
 O8(H8A,H8B), O9(H9A,H9B)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B), C18(H18A,H18B), C25(H25A,H25B), C40(H40A,H40B),
 C40(H40C,H40D), C47(H47A,H47B), C47(H47C,H47D)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C30(H30), C32(H32), C34(H34), C37(H37),
 C37(H37A), C39(H39), C39(H39A), C42(H42), C43(H43), C44(H44), C46(H46)
4.d Fitted hexagon refined as free rotating group:
 C41(C42,C43,C44,C45,C46)
;
_shelx_res_checksum              56462
_shelx_hkl_checksum              79809
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'