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_7241248
_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         'C7 H11 Cd N3 O5'
_chemical_formula_sum            'C7 H11 Cd N3 O5'
_chemical_formula_weight         329.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 92.916(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2775(16)
_cell_length_b                   10.9894(16)
_cell_length_c                   8.5532(12)
_cell_measurement_reflns_used    4940
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.59
_cell_volume                     1058.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5492
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.938
_diffrn_reflns_theta_max         24.938
_diffrn_reflns_theta_min         3.020
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.633
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1819
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0177P)^2^+0.5356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1747
_reflns_number_total             1819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01054e2.cif
_cod_data_source_block           cd
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7241248
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.789
_shelx_res_checksum              82097