Magneto-structural versatility of copper(ii)-3-phenylpropionate coordination polymers with N-donor coligands.
de Campos, Nathália R; Ribeiro, Marcos A.; Oliveira, Willian X. C.; Reis, Daniella O.; Stumpf, Humberto O.; Doriguetto, Antônio C; Machado, Flávia C; Pinheiro, Carlos B.; Lloret, Francesc; Julve, Miguel; Cano, Joan; Marinho, Maria V.; Dalton transactions (Cambridge, England : 2003) 45 (2015) 172–189; doi:10.1039/c5dt03401a

data_7038279
_publ_section_title
;
 Magneto-structural versatility of copper(ii)-3-phenylpropionate
 coordination polymers with N-donor coligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              172
_journal_page_last               189
_journal_paper_doi               10.1039/c5dt03401a
_journal_volume                  45
_journal_year                    2015
_chemical_formula_moiety         'C120 H126 Cu6 N6 O21'
_chemical_formula_sum            'C120 H126 Cu6 N6 O21'
_chemical_formula_weight         2369.50
_chemical_name_systematic
'Olex2 1.2-beta(compiled 2014.05.21 svn.r2942 for OlexSys, GUI svn.r4844)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-14 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.278(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3056(15)
_cell_length_b                   18.004(2)
_cell_length_c                   47.337(5)
_cell_measurement_reflns_used    9590
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.91
_cell_measurement_theta_min      2.96
_cell_volume                     11272(2)
_computing_cell_refinement       XPREP
_computing_data_collection       SAINT
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SXGraph in WINGX (Farrugia, 1999).'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker D8 Venture Photon100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_laue_measured_fraction_full 0.983
_diffrn_reflns_laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            106707
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.921
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       prism
_exptl_crystal_F_000             4920
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.174
_refine_diff_density_max         2.310
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1378
_refine_ls_number_reflns         23164
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0755P)^2^+27.8666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17441
_reflns_number_total             23164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03401a2.cif
_cod_data_source_block           shelx
_cod_database_code               7038279
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.722
_shelx_estimated_absorpt_t_max   0.821
_shelx_res_checksum              93823
_shelx_hkl_checksum              24222