Crystal structure of bis{tetraaqua-[μ3-1-(4-carboxylatophenyl)-5-methyl-1H-pyrazole-3-carboxylate-κ4 N,O,O′,O″] [μ2-1-methyl-1H-pyrazole-3,5-dicarboxylate-κ3 N,O:O]dicobalt(II)} dihydrate, C36H44Co4N8O26
Li, Fenfang; Liu, Xiuping; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 831–833; doi:10.1515/ncrs-2021-0080

data_8104726
_publ_section_title
;
 Crystal structure of
 bis{tetraaqua-[\m3-1-(4-carboxylatophenyl)-5-methyl-1H-pyrazole-3-carboxylate-\k4
 N,O,O&#x2032;,O&#x2033;] [\m2-1-methyl-1H-pyrazole-3,5-dicarboxylate-\k3
 N,O:O]dicobalt(II)} dihydrate, C36H44Co4N8O26
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              831
_journal_page_last               833
_journal_paper_doi               10.1515/ncrs-2021-0080
_journal_volume                  236
_journal_year                    2021
_chemical_formula_sum            'C36 H44 Co4 N8 O26'
_chemical_formula_weight         1240.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                86.262(2)
_cell_angle_beta                 89.642(2)
_cell_angle_gamma                84.726(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6434(4)
_cell_length_b                   9.3788(5)
_cell_length_c                   18.5581(10)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      3.00
_cell_volume                     1148.96(11)
_computing_cell_refinement       'SAINT  (Bruker, 2009)[1]'
_computing_data_collection       'SMART  (Bruker, 2002)[1]'
_computing_data_reduction        'SAINT  (Bruker, 2009)[1]'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)[4]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)[2-3]'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '\w scans'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20297
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.046
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_min         2.999
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0107(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+0.6963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3625
_reflns_number_total             4047
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0080_suppl.cif
_cod_data_source_block           lff249-2
_cod_database_code               8104726
_shelx_estimated_absorpt_t_min   0.641
_shelx_estimated_absorpt_t_max   0.747