Influence of the chain length and metal : ligand ratio on the self-organization processes of Cu<sup>2+</sup> complexes of [1 + 1] 1H-pyrazole azamacrocycles.
Lopera, Alberto; Gil-Martínez, Ariadna; Pitarch-Jarque, Javier; Verdejo, Begoña; Blasco, Salvador; Clares, M. Paz; Jiménez, Hermas R; García-España, Enrique; Dalton transactions (Cambridge, England : 2003) 49 (2020) 8614–8624; doi:10.1039/d0dt01056a

data_7704619
_publ_section_title
;
 Influence of the chain length and metal&#x2009;:&#x2009;ligand ratio on
 the self-organization processes of Cu<sup>2+</sup> complexes of [1 + 1]
 1H-pyrazole azamacrocycles.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8614
_journal_page_last               8624
_journal_paper_doi               10.1039/d0dt01056a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C12 H23 Cu N6, Cl O4'
_chemical_formula_sum            'C12 H23 Cl Cu N6 O4'
_chemical_formula_weight         414.35
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-05-29
_audit_creation_method
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-01 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.643(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1975(7)
_cell_length_b                   8.9313(5)
_cell_length_c                   16.2321(11)
_cell_measurement_reflns_used    5226
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      2.51
_cell_volume                     1621.62(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            73857
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.395
_diffrn_reflns_theta_min         2.919
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0754 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.8512.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.326
_refine_diff_density_max         0.798
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         13349
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0360P)^2^+0.4221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10331
_reflns_number_total             13349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01056a2.cif
_cod_data_source_block           2_hexa
_cod_depositor_comments
'Adding full bibliography for 7704616--7704620.cif.'
_cod_database_code               7704619
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.633
_shelx_estimated_absorpt_t_min   0.602
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Restrained distances
 C9B-C8B \\sim C9-C8
 with sigma of 0.02
 Cl2-O23 \\sim Cl2-O24 \\sim Cl2-O22 \\sim Cl2-O21
 with sigma of 0.02
3. Others
 Sof(H7BC)=Sof(H7BD)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=
 Sof(C10B)=Sof(H10C)=Sof(H10D)=Sof(N5B)=Sof(H5BA)=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(H7A)=Sof(H7B)=Sof(N5)=Sof(H5)=FVAR(1)
 Sof(Cl2)=Sof(O21)=Sof(O24)=Sof(O22)=Sof(O23)=1-FVAR(2)
 Sof(Cl1)=Sof(O11)=Sof(O12)=Sof(O14)=Sof(O13)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 N5(H5), N5B(H5BA)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C8(H8A,H8B), C6(H6A,H6B), C10(H10A,H10B), C9(H9A,H9B), C1(H1A,
 H1B), C12(H12A,H12B), C7(H7A,H7B), C7(H7BC,H7BD), C9B(H9BA,H9BB), C8B(H8BA,
 H8BB), C10B(H10C,H10D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_shelx_res_checksum              40860
_olex2_date_sample_completion    2020-01-16
_olex2_date_sample_data_collection 2020-01-16
_olex2_date_sample_submission    2020-01-16
_olex2_submission_original_sample_id al2
_olex2_submission_special_instructions 'No special instructions were received'