All about that base: investigating the role of ligand basicity in pyridyl complexes derived from a copper-Schiff base coordination polymer.
Beddoe, Samuel V. F.; Lonergan, Rhona F.; Pitak, Mateusz B.; Price, Jason R.; Coles, Simon J.; Kitchen, Jonathan A.; Keene, Tony D.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15553–15559; doi:10.1039/c9dt01527b

data_7700608
_publ_section_title
;
 All about that base: investigating the role of ligand basicity in pyridyl
 complexes derived from a copper-Schiff base coordination polymer.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15553
_journal_page_last               15559
_journal_paper_doi               10.1039/c9dt01527b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C28 H20 Cu N4 O2'
_chemical_formula_sum            'C28 H20 Cu N4 O2'
_chemical_formula_weight         508.02
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-09-25
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2019-04-01 deposited with the CCDC.    2019-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.090(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8283(9)
_cell_length_b                   13.7876(6)
_cell_length_c                   9.7394(5)
_cell_measurement_reflns_used    4905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4650
_cell_measurement_theta_min      1.9690
_cell_volume                     2201.04(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 22.2222
_diffrn_detector_type            'Rigaku HG Saturn944+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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   -107.00  31.00   1.00   10.00    --  -17.00 -24.00  81.00  138
  2  \w    -27.00   9.00   1.00   10.00    --  -17.00  56.00 -82.00   36
  3  \w    -72.00  12.00   1.00   10.00    --  -17.00 -56.00 114.00   84
  4  \w   -107.00 -73.00   1.00   10.00    --  -17.00 -72.00 114.00   34
;
_diffrn_measurement_device       'three-circle quarter \c goniometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0205305000
_diffrn_orient_matrix_UB_12      0.0452989000
_diffrn_orient_matrix_UB_13      -0.0072196000
_diffrn_orient_matrix_UB_21      -0.0311480000
_diffrn_orient_matrix_UB_22      -0.0202388000
_diffrn_orient_matrix_UB_23      0.0294899000
_diffrn_orient_matrix_UB_31      0.0219735000
_diffrn_orient_matrix_UB_32      0.0135330000
_diffrn_orient_matrix_UB_33      0.0683007000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7198
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.485
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           30.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2515
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0352P)^2^+2.0084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2269
_reflns_number_total             2515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01527b2.cif
_cod_data_source_block           mono1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7700601--7700615.cif.'
_cod_database_code               7700608
_chemical_oxdiff_formula         (CuC13H9NO2)(C15H11N3)
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
O11 \\sim C12 \\sim C13 \\sim C23 \\sim C15 \\sim C16 \\sim C17 \\sim N18 \\sim
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C14 \\sim C24 \\sim C25 \\sim O26:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 O11, C12, C13, C23, C15, C16, C17, N18, C19, C20, C21, C22, C14, C24, C25, O26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O11(0.5) C12(0.5) C13(0.5) H13(0.5) C23(0.5) H23(0.5) C15(0.5)
 H15(0.5) C16(0.5) H16(0.5) C17(0.5) N18(0.5) C19(0.5) H19(0.5) C20(0.5)
 C21(0.5) H21(0.5) C22(0.5) H22(0.5) C14(0.5) H14(0.5) C24(0.5) H24(0.5)
 C25(0.5) O26(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C34(H34), C35(H35), C39(H39), C40(H40), C13(H13),
 C23(H23), C15(H15), C16(H16), C19(H19), C21(H21), C22(H22), C14(H14), C24(H24)
;
_shelx_res_checksum              66662
_shelx_shelxl_version_number     2014/7
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.080
_oxdiff_exptl_absorpt_empirical_full_min 0.504