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_7038277
_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         'C28 H27 Cu N2 O5 S, 1(O)'
_chemical_formula_sum            'C28 H27 Cu N2 O6 S'
_chemical_formula_weight         583.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_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                 106.501(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.9841(6)
_cell_length_b                   5.88310(10)
_cell_length_c                   41.7264(13)
_cell_measurement_reflns_used    7885
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      66.4420
_cell_measurement_theta_min      3.8180
_cell_volume                     5645.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'SuperFlip (Palatinus & Chapius, 2007)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            19345
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.844
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.146
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
2015-06-30 # Formatted by publCIF
 
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       prism
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.5229
_exptl_crystal_size_mid          0.1314
_exptl_crystal_size_min          0.0215
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4922
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0743
_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^)+(0.1478P)^2^+15.7126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2203
_refine_ls_wR_factor_ref         0.2323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4232
_reflns_number_total             4922
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03401a2.cif
_cod_data_source_block           shelx
_cod_database_code               7038277
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              31434
_shelx_hkl_checksum              6721