Synthesis, characterization, and mechanism analysis of S = 2 quasi-one-dimensional ferromagnetic semiconductor Pb2Mn(VO4)2(OH).
Zhang, Suyun; Xiang, Hongping; Guo, Wenbin; Tang, Yingying; Cui, Meiyan; He, Zhangzhen; Dalton transactions (Cambridge, England : 2003) 45 (2016) 7022–7027; doi:10.1039/c6dt00412a

data_7038746
_publ_section_title
;
 Synthesis, characterization, and mechanism analysis of S = 2
 quasi-one-dimensional ferromagnetic semiconductor Pb2Mn(VO4)2(OH).
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7022
_journal_page_last               7027
_journal_paper_doi               10.1039/c6dt00412a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'H Mn O9 Pb2 V2'
_chemical_formula_weight         716.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.232(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.672(7)
_cell_length_b                   6.168(5)
_cell_length_c                   8.781(9)
_cell_measurement_reflns_used    1205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4276
_cell_measurement_theta_min      2.4883
_cell_volume                     387.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  Saturn724+(2x2binmode)
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3253
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    47.256
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6309
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    6.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.983
_refine_diff_density_rms         0.302
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         949
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                878
_reflns_number_total             949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00412a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Removing the "&#x00EF;&#x00BF;&#x00BD;&#x00EF;&#x00BF;&#x00BD;" string
 from the beginning and end of some data values.

 Antanas Vaitkus,
 2018-08-09

 Updating space group information.

 Antanas Vaitkus,
 2018-08-09

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038746.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7038746