Crystal structures and investigation of the third-order nonlinear optical properties of four coordination polymers by using the Z-scan technique
Lian, Zhaoxun; Zhao, Ning; Liu, Ping; An, Caixia; Wang, Airong; Yang, Fengxia; CrystEngComm 20 (2018) 5833–; doi:10.1039/C8CE01283K

data_7231501
_publ_section_title
;
 Crystal structures and investigation of the third-order nonlinear optical
 properties of four coordination polymers by using the Z-scan technique
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5833
_journal_paper_doi               10.1039/C8CE01283K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C23 H24 N4 Ni O6, H2 O'
_chemical_formula_sum            'C23 H26 N4 Ni O7'
_chemical_formula_weight         529.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-12-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2018-02-11 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                103.5140(10)
_cell_angle_beta                 107.5220(10)
_cell_angle_gamma                95.5320(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0679(6)
_cell_length_b                   11.2018(7)
_cell_length_c                   11.3853(7)
_cell_measurement_reflns_used    7977
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.95
_cell_volume                     1171.13(12)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Nonius CAD4 software'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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_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 0.983
_diffrn_measured_fraction_theta_max 0.984
_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  0.0243
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14253
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         1.952
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0492 before and 0.0378 after correction.
The Ratio of minimum to maximum transmission is 0.9095.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0420P)^2^+0.5250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4749
_reflns_number_total             5309
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01283k2.cif
_cod_data_source_block           r12
_cod_depositor_comments
'Adding full bibliography for 7231500--7231503.cif.'
_cod_database_code               7231501
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O7(H,HA)
2.b Rotating group:
 O6(H6A,H6B), O5(H5A,H5B)
2.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C7(H7A,H7B), C15(H15A,H15B)
2.d Aromatic/amide H refined with riding coordinates:
 C20(H20), C18(H18), C10(H10), C4(H4), C2(H2), C13(H13), C22(H22), C16(H16),
 C17(H17), C21(H21), C5(H5), C3(H3), C12(H12), C11(H11)
;
_shelx_res_checksum              53823
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'