Effect of Coordinating Solvents on the Structure of Cu(II)-4,4'-bipyridine Coordination Polymers
Rancan, M.; Carlotto, A.; Bottaro, G.; Armelao, L.; Inorganics 7 (2019) 103–; doi:10.3390/inorganics7080103

data_1556424
_publ_section_title
;
 Effect of Coordinating Solvents on the Structure of
 Cu(II)-4,4'-bipyridine Coordination Polymers
;
_journal_name_full               Inorganics
_journal_page_first              103
_journal_paper_doi               10.3390/inorganics7080103
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety
'0.5(C40 H40 Cu2 N8 O4), 2(Cl O4), O, 2(C10 H8 N2)'
_chemical_formula_sum            'C40 H36 Cl2 Cu N8 O11'
_chemical_formula_weight         939.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 106.559(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9264(5)
_cell_length_b                   11.1702(4)
_cell_length_c                   15.0564(10)
_cell_measurement_reflns_used    4617
_cell_measurement_temperature    301.2(8)
_cell_measurement_theta_max      28.9540
_cell_measurement_theta_min      2.8400
_cell_volume                     2083.84(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.2(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1274
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -52.00   49.00   0.2500   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5210  -77.0000   60.0000 404

  2 omega  -54.00   44.00   0.2500   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5210  -38.0000  120.0000 392

  3 omega  -12.00   89.00   0.2500   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5210   77.0000  -90.0000 404

  4 omega  -25.00   23.00   0.2500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5992  -99.0000 -120.0000 192

  5 omega  -26.00   84.00   0.2500   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5210   19.0000  150.0000 440
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0141967000
_diffrn_orient_matrix_UB_12      0.0588992000
_diffrn_orient_matrix_UB_13      0.0168034000
_diffrn_orient_matrix_UB_21      -0.0458667000
_diffrn_orient_matrix_UB_22      0.0227809000
_diffrn_orient_matrix_UB_23      -0.0337393000
_diffrn_orient_matrix_UB_31      -0.0312244000
_diffrn_orient_matrix_UB_32      -0.0068872000
_diffrn_orient_matrix_UB_33      0.0314839000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16348
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.314
_diffrn_reflns_theta_min         2.306
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4235
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0695P)^2^+1.7361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1334
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3817
_reflns_number_total             4235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            5.cif
_cod_data_source_block           5
_cod_original_cell_volume        2083.83(19)
_cod_database_code               1556424
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 O3, Cl1, O4, O2, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C4(H4), C5(H5), C10(H10), C11(H11), C2(H2), C1(H1), C14(H14),
 C12(H12), C15(H15), C13(H13), C20(H20), C18(H18), C21(H21), C19(H19)
;
_shelx_res_checksum              49823
_shelx_hkl_checksum              64179
_olex2_submission_special_instructions 'No special instructions were received'