Aqueous syntheses of anthracene-based mixed-ligand coordination polymers and their structural and optical properties
Marttinen, Antti; Lahtinen, Manu; CrystEngComm 26 (2024) 3388–3400; doi:10.1039/D4CE00399C

data_7248786
_publ_section_title
;
 Aqueous syntheses of anthracene-based mixed-ligand coordination polymers
 and their structural and optical properties
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3388
_journal_page_last               3400
_journal_paper_doi               10.1039/D4CE00399C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C56 H38 Cu2 N10 O8, 6(H2 O)'
_chemical_formula_sum            'C56 H50 Cu2 N10 O14'
_chemical_formula_weight         1214.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-21 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.0470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.15270(10)
_cell_length_b                   21.4379(3)
_cell_length_c                   12.6218(2)
_cell_measurement_reflns_used    8704
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.0520
_cell_measurement_theta_min      4.0570
_cell_volume                     2731.88(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1947
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -87.00  -6.00   1.00    6.00    --  -42.17 125.00   0.00   81
  2  \w    -87.00  -6.00   1.00    6.00    --  -42.17 125.00  90.00   81
  3  \w     18.00 117.00   1.00    6.00    --   42.17  37.00  30.00   99
  4  \w     30.00 165.00   1.00   25.00    --  112.00 -15.00  30.00  135
  5  \w     83.00 178.00   1.00   25.00    --  112.00  61.00  60.00   95
  6  \w     84.00 178.00   1.00   25.00    --  112.00  30.00   0.00   94
  7  \w     36.00 145.00   1.00   25.00    --  112.00 -77.00 -60.00  109
  8  \w    104.00 178.00   1.00   25.00    --  112.00 111.00   0.00   74
  9  \w     86.00 178.00   1.00   25.00    --  112.00  45.00 -60.00   92
 10  \w   -114.00 -14.00   1.00    6.00    --  -42.17 -57.00-120.00  100
 11  \w   -114.00 -14.00   1.00    6.00    --  -42.17 -57.00 150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0317573000
_diffrn_orient_matrix_UB_12      0.0217035000
_diffrn_orient_matrix_UB_13      -0.1163182000
_diffrn_orient_matrix_UB_21      -0.1430083000
_diffrn_orient_matrix_UB_22      -0.0239778000
_diffrn_orient_matrix_UB_23      0.0003484000
_diffrn_orient_matrix_UB_31      -0.0426650000
_diffrn_orient_matrix_UB_32      0.0640725000
_diffrn_orient_matrix_UB_33      0.0396298000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16926
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.418
_diffrn_reflns_theta_min         4.081
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'bluish green'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       plank
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0497P)^2^+2.5813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4959
_reflns_number_total             5631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00399c2.cif
_cod_data_source_block           ebj-149_abs_2
_cod_depositor_comments
'Adding full bibliography for 7248786--7248794.cif.'
_cod_database_code               7248786
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C20 H14 N6 O4 Cu1'
_chemical_oxdiff_usercomment     'green cut rod'
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O40A) = Uanis(O40B)
3. Others
 Fixed Sof: O40B(0.5) H40A(0.5) H40B(0.5) O40A(0.5) H40C(0.5) H40D(0.5)
4.a Free rotating group:
 O38(H38A,H38B), O40B(H40A,H40B), O39(H39A,H39B), O40A(H40C,H40D)
4.b Secondary CH2 refined with riding coordinates:
 N22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C17(H17), C27(H27), C19(H19), C5(H5), C4(H4), C2(H2), C33(H33),
 C11(H11), C29(H29), C8(H8), C30(H30), C36(H36), C10(H10), C34(H34), C9(H9),
 C35(H35)
;
_shelx_res_checksum              97839
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.904
_oxdiff_exptl_absorpt_empirical_full_min 0.739