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_7038276
_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_sum            'C46 H44 Cu2 N2 O8 S'
_chemical_formula_weight         911.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2015-10-16 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                83.844(3)
_cell_angle_beta                 79.762(3)
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_cell_length_a                   9.8067(4)
_cell_length_b                   11.9518(5)
_cell_length_c                   19.7047(7)
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_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      31.0292
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_laue_measured_fraction_full 1.000
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_diffrn_reflns_number            19202
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.056
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.859
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_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Thu Jun 28 21:25:41 2012'
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             944
_exptl_crystal_preparation       'Magnetic properties'
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_exptl_crystal_size_mid          0.2438
_exptl_crystal_size_min          0.1412
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.442
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8699
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.7839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6896
_reflns_number_total             8699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03401a2.cif
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_shelx_res_checksum              88292
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