Tailor-made copper(ii) coordination polymers based on the C3 symmetric methanetriacetate as a ligand
Martínez-Benito, Carla; Pasán, Jorge; Martín, Tomás; Lago, Ana B.; Julve, Miguel; Ruiz-Pérez, Catalina; CrystEngComm 19 (2017) 376–; doi:10.1039/C6CE02351G

data_7227186
_publ_section_title
;
 Tailor-made copper(ii) coordination polymers based on the C3 symmetric
 methanetriacetate as a ligand
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              376
_journal_paper_doi               10.1039/C6CE02351G
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety
'3(C44 H40 Cu3 N6 O13), 3(C3 H7 N O), 13(H2 O)'
_chemical_formula_sum            'C141 H167 Cu9 N21 O55'
_chemical_formula_weight         3607.81
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-09-15 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.535(3)
_cell_length_b                   22.535(3)
_cell_length_c                   29.635(6)
_cell_measurement_temperature    100(2)
_cell_volume                     13033(4)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_wavelength     0.7293
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            40435
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         28.500
_diffrn_reflns_theta_min         1.855
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       hexagonal-prism
_exptl_crystal_F_000             5583
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details
;
 Flack x determined using 6208 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.010(4)
_refine_ls_extinction_coef       0.0043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         13469
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0654
_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^)+(0.1324P)^2^+25.6710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1829
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                13019
_reflns_number_total             13469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02351g2.cif
_cod_data_source_block           compound_5
_cod_depositor_comments
'Adding full bibliography for 7227182--7227187.cif.'
_cod_original_cell_volume        13033(5)
_cod_database_code               7227186
_shelxl_version_number           2013-4
_shelx_res_checksum              30026