Chiral and achiral 1D copper(ii) coordination polymers based on glycolato and chelating aromatic diamine ligands
Carballo, Rosa; Castiñeiras, Alfonso; Covelo, Berta; Lago, Ana B.; Vázquez-López, Ezequiel M.; Gómez-Paz, Olaya; Balboa, Susana; Prieto, Inmaculada; CrystEngComm 20 (2018) 2455–; doi:10.1039/C8CE00279G

data_7230379
_publ_section_title
;
 Chiral and achiral 1D copper(ii) coordination polymers based on glycolato
 and chelating aromatic diamine ligands
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2455
_journal_paper_doi               10.1039/C8CE00279G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C22 H22 Cu2 N6 O4, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C22 H26 Cl2 Cu2 N6 O14'
_chemical_formula_weight         796.47
_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
_audit_creation_date             2017-11-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-19 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.356(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1280(9)
_cell_length_b                   8.7729(6)
_cell_length_c                   25.0767(16)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.25
_cell_volume                     2888.0(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36559
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.416
_diffrn_reflns_theta_min         2.253
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1381 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.8937.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       needle
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.329
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         5908
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0292P)^2^+5.9965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4637
_reflns_number_total             5908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00279g1.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7230374--7230379.cif.'
_cod_database_code               7230379
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.664
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O3W-H3WB
 0.85 with sigma of 0.02
 O3W-H3WA
 0.85 with sigma of 0.02
 O2W-H2WA
 0.85 with sigma of 0.02
 O2W-H2WB
 0.85 with sigma of 0.02
 O1W-H1WA
 0.85 with sigma of 0.02
 O1W-H1WB
 0.85 with sigma of 0.02
 N3-H3
 0.87 with sigma of 0.02
 N6-H6
 0.87 with sigma of 0.02
3. Others
 Fixed Sof: O1A(0.85) O1B(0.15) O2A(0.85) O2B(0.15) O3A(0.85) O3B(0.15)
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
4.b Aromatic/amide H refined with riding coordinates:
 C101(H101), C102(H102), C103(H103), C104(H104), C107(H107), C108(H108),
 C109(H109), C110(H110), C111(H111), C112(H112), C113(H113), C114(H114),
 C117(H117), C118(H118), C119(H119), C120(H120)
;
_olex2_submission_special_instructions 'No special instructions were received'