Poly[diaquo(1,10-phenanthroline-κ2N1:N10)(μ2-sulphato-κ2O:O′)copper(ii)]: hydrothermal synthesis, crystal structure and magnetic properties
Kamath, Amarjit; Mishra, Dipu Kumar; Brahman, Dhiraj; Pilet, Guillaume; Sinha, Biswajit; Tamang, Abiral; RSC Advances 6 (2016) 46030–; doi:10.1039/C6RA03493D

data_7236188
_publ_section_title
;
 Poly[diaquo(1,10-phenanthroline-\k2N1:N10)(\m2-sulphato-\k2O:O&#x2032;)copper(ii)]:
 hydrothermal synthesis, crystal structure and magnetic properties
;
_journal_issue                   51
_journal_name_full               'RSC Advances'
_journal_page_first              46030
_journal_paper_doi               10.1039/C6RA03493D
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C12 H12 Cu1 N2 O6 S1'
_chemical_formula_sum            'C12 H12 Cu N2 O6 S'
_chemical_formula_weight         375.85
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2015-03-31 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 99.282(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.0081(3)
_cell_length_b                   13.8198(7)
_cell_length_c                   14.2897(8)
_cell_measurement_reflns_used    2904
_cell_measurement_temperature    293
_cell_measurement_theta_max      29
_cell_measurement_theta_min      4
_cell_volume                     1365.84(12)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3733
_diffrn_reflns_theta_full        25.225
_diffrn_reflns_theta_max         29.332
_diffrn_reflns_theta_min         2.948
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.615
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.285
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0787
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.0014015
_refine_ls_shift/su_mean         0.0000460
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 12.0 2.63 8.43 5.15 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0273
_refine_ls_wR_factor_gt          0.0268
_refine_ls_wR_factor_ref         0.0267
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                1553
_reflns_number_total             1636
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.03
_oxford_diffrn_Wilson_scale      0.04
_oxford_refine_ls_r_factor_ref   0.0238
_oxford_refine_ls_scale          4.844(9)
_oxford_reflns_number_all        1633
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c6ra03493d2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1365.83(12)
_cod_original_sg_symbol_H-M      'I 2/c '
_cod_original_formula_sum        'C12 H12 Cu1 N2 O6 S1'
_cod_database_code               7236188
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;