Manganese-Vanadate Hybrids: Impact of Organic Ligands on Their Structures, Thermal Stabilities, Optical Properties, and Photocatalytic Activities.
Luo, Lan; Zeng, Yuhan; Li, Le; Luo, Zhixiang; Smirnova, Tatyana I.; Maggard, Paul A.; Inorganic chemistry 54 (2015) 7388–7401; doi:10.1021/acs.inorgchem.5b00931

data_4346203
_publ_section_title
;
 Manganese-Vanadate Hybrids: Impact of Organic Ligands on Their
 Structures, Thermal Stabilities, Optical Properties, and Photocatalytic
 Activities.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7388
_journal_page_last               7401
_journal_paper_doi               10.1021/acs.inorgchem.5b00931
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C4 H3.61 Mn N2 O6.31 V2'
_chemical_formula_sum            'C4 H3.61 Mn N2 O6.31 V2'
_chemical_formula_weight         337.41
_chemical_name_systematic        Mn2(bipym)V4O12
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2014-09-30
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.581(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3490(4)
_cell_length_b                   18.9527(10)
_cell_length_c                   5.9129(3)
_cell_measurement_temperature    110(2)
_cell_volume                     931.20(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6176
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.605
_diffrn_reflns_theta_min         2.149
_exptl_absorpt_coefficient_mu    3.313
_exptl_absorpt_correction_T_max  0.9367
_exptl_absorpt_correction_T_min  0.8259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.407
_exptl_crystal_description       block
_exptl_crystal_F_000             652.2
_exptl_crystal_preparation       hydrothermal
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+3.4163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                905
_reflns_number_total             1117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00931_si_002.cif
_cod_data_source_block           rds115_0m_a
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4346203
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.937
_shelx_estimated_absorpt_t_min   0.826
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(1)
3.a Free rotating group:
 O5(H5A,H5B)
;
_shelx_res_checksum              66431
_shelx_hkl_checksum              20702
_olex2_submission_special_instructions 'No special instructions were received'