Crystal structures, topological analysis and luminescence properties of three coordination polymers based on a semi-rigid ligand and N-donor ligand linkers
Liu, Xiaobin; Xiao, Zhenyu; Huang, Ao; Wang, Wen; Zhang, Liangliang; Wang, Rongming; Sun, Daofeng; New J. Chem. 40 (2016) 5957–; doi:10.1039/C6NJ00180G

data_7055635
_publ_section_title
;
 Crystal structures, topological analysis and luminescence properties of
 three coordination polymers based on a semi-rigid ligand and N-donor
 ligand linkers
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              5957
_journal_paper_doi               10.1039/C6NJ00180G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C32 H26 Co N4 O6, H2 O'
_chemical_formula_sum            'C32 H28 Co N4 O7'
_chemical_formula_weight         639.51
_chemical_name_systematic        'Complex 3'
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-04-27 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.151(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8278(3)
_cell_length_b                   11.4187(3)
_cell_length_c                   19.1951(5)
_cell_measurement_reflns_used    4380
_cell_measurement_temperature    295
_cell_measurement_theta_max      69.9570
_cell_measurement_theta_min      4.5140
_cell_volume                     2800.28(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
  1 omega  -18.00   12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -150.0000 30

  2 omega  -54.00  -20.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -150.0000 34

  3 omega  -29.00   -4.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  107.0000  -19.0000 25

  4 omega   19.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 49

  5 omega   28.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   30.0000 48

  6 omega   37.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  150.0000 72

  7 omega   33.00  122.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -90.0000 89

  8 omega   33.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000    0.0000 88

  9 omega   35.00   92.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  150.0000 57

 10 omega   47.00   93.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 46

 11 omega   62.00   88.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 26

 12 omega   56.00  119.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000  150.0000 63

 13 omega   38.00   96.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 58

 14 omega   41.00   93.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -60.0000 52

 15 omega   87.00  174.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  -90.0000 87

 16 omega   41.00   72.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000  120.0000 31

 17 omega   49.00  149.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -12.0000   60.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Cu
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0399596000
_diffrn_orient_matrix_UB_12      -0.1157980000
_diffrn_orient_matrix_UB_13      -0.0289359000
_diffrn_orient_matrix_UB_21      0.0502446000
_diffrn_orient_matrix_UB_22      -0.0321566000
_diffrn_orient_matrix_UB_23      0.0734330000
_diffrn_orient_matrix_UB_31      -0.1021077000
_diffrn_orient_matrix_UB_32      -0.0612566000
_diffrn_orient_matrix_UB_33      0.0162358000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10033
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.459
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       needle
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         4967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1018P)^2^+0.4567P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4194
_reflns_number_total             4967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj00180g2.cif
_cod_data_source_block           lxb-1230
_cod_depositor_comments
'Adding full bibliography for 7055633--7055635.cif.'
_cod_original_cell_volume        2800.27(12)
_cod_database_code               7055635
_shelxl_version_number           2013-2
_reflns_odcompleteness_completeness 99.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O3W(H3WA,H3WB)
2.b Rotating group:
 O2W(H2WA,H2WB), O1W(H1WA)
2.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C18(H18), C3(H3), C29(H29), C24(H24), C31(H31), C19(H19), C2(H2),
 C34(H34), C13(H13), C8(H8), C16(H16), C27(H27), C15(H15), C6(H6), C9(H9),
 C21(H21), C22(H22), C14(H14), C26(H26), C7(H7)
;
_shelx_res_checksum              14855
_olex2_date_sample_data_collection 1411816848.28
_olex2_submission_special_instructions 'No special instructions were received'