Synthesis, structure and photocatalytic properties of coordination polymers based on pyrazole carboxylic acid ligand
Lin, Chen-Lan; Chen, Yan-Fei; Qiu, Li-Jun; Zhu, Binglong; Wang, Xin; Luo, Shi-Peng; shi, wenyan; Yang, Ting-Hai; Lei, Wu; CrystEngComm  (2020) –; doi:10.1039/D0CE01054E

data_7241247
_publ_section_title
;
 Synthesis, structure and photocatalytic properties of coordination
 polymers based on pyrazole carboxylic acid ligand
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01054E
_journal_year                    2020
_chemical_formula_moiety         'C4 H6 Mn N2 O5, 0.5(H4 O2)'
_chemical_formula_sum            'C4 H8 Mn N2 O6'
_chemical_formula_weight         235.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-18 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.7270(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.5851(15)
_cell_length_b                   10.7930(9)
_cell_length_c                   8.4692(7)
_cell_measurement_reflns_used    3728
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.22
_cell_volume                     1599.1(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6104
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         2.217
_exptl_absorpt_coefficient_mu    1.653
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1483
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0874P)^2^+3.6073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1298
_reflns_number_total             1483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01054e2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7241247
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.778
_shelx_estimated_absorpt_t_max   0.879
_shelx_res_checksum              76443