A two-dimensional CuII‒MnIIheterometallic coordination polymer: structure determination using synchrotron X-ray powder diffraction and magnetic properties
Kalisz, Marguerite; Cassaro, Rafael A. A.; Novak, Miguel A.; Andruh, Marius; Amorim, Helio S.; Vaz, Maria G. F.; CrystEngComm 17 (2015) 7423–; doi:10.1039/C5CE01537E

data_7221826
_publ_section_title
;
 A two-dimensional CuII--MnIIheterometallic coordination polymer:
 structure determination using synchrotron X-ray powder diffraction and
 magnetic properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7423
_journal_paper_doi               10.1039/C5CE01537E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C16 H21 Cu Mn N2 O9 S3, C2 H6 S O'
_chemical_formula_sum            'C18 H27 Cu Mn N2 O10 S4'
_chemical_formula_weight         678.16
_chemical_name_systematic        ' ?'
_chemical_properties_physical    'loses solvent'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2015-08-18 deposited with the CCDC.
2015-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 92.980(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   16.9149(12)
_cell_length_b                   9.1324(9)
_cell_length_c                   18.185(2)
_cell_measurement_temperature    300
_cell_volume                     2805.3(5)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    'FOX-Version 1.9.7.-#1313 and DASH 3.0.1'
_diffrn_ambient_temperature      300
_diffrn_detector                 'NaI(Tl) scintillation counter'
_diffrn_measurement_device_type
' Huber 4+2 circles diffractometer equipped with an Eulerian cradle'
_diffrn_measurement_method       'reflection \q\ - 2\q\ geometry'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Synchrotron radiation'
_exptl_crystal_colour            'green powder'
_exptl_crystal_preparation       'Magnetic properties'
_pd_char_colour                  light_green
_pd_instr_location
; The Brazilian Synchrotron Light Source (LNLS)
  D10B-XPD beamline
  Campinas/SP
  Brazil
;
_pd_meas_2theta_range_inc        0.030000
_pd_meas_2theta_range_max        47.97000
_pd_meas_2theta_range_min        3.00000
_pd_meas_number_of_points        1500
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.030000
_pd_proc_2theta_range_max        47.9700
_pd_proc_2theta_range_min        3.0000
_pd_proc_info_excluded_regions   'not used'
_pd_proc_ls_background_function  'Linear interpolation between N given points'
_pd_proc_ls_pref_orient_corr     ' not used'
_pd_proc_ls_profile_function     'Pearson VII'
_pd_proc_ls_prof_R_factor        5.7114
_pd_proc_ls_prof_wR_expected     4.3821
_pd_proc_ls_prof_wR_factor       7.2977
_pd_proc_wavelength              1.771090
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_number_parameters     29
_refine_ls_number_reflns         397
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.6713
_cod_data_source_file            c5ce01537e1.cif
_cod_data_source_block           Mn2Cu2(BOPBA).8DMSO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7221826.cif.
;
_cod_database_code               7221826
_pd_proc_ls_prof_cr_factor       14.9277
_pd_proc_ls_prof_cwr_factor      15.0004
_pd_proc_ls_prof_cwr_expected    9.0073
_pd_proc_ls_prof_chi2            2.7734
_pd_proc_ls_prof_echi2           2.8200