Crystal engineering of a series of complexes and coordination polymers based on pyrazole-carboxylic acid ligands
Radi, Smaail; El-Massaoudi, Mohamed; Benaissa, Houria; Adarsh, N. N.; Ferbinteanu, Marilena; Devlin, Eamonn; Sanakis, Yiannis; Garcia, Yann; New J. Chem. 41 (2017) 8232–8241; doi:10.1039/C7NJ01714F

data_7056442
_publ_section_title
;
 Crystal engineering of a series of complexes and coordination polymers
 based on pyrazole-carboxylic acid ligands
;
_journal_issue                   16
_journal_name_full               'New J. Chem.'
_journal_page_first              8232
_journal_page_last               8241
_journal_paper_doi               10.1039/C7NJ01714F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C20 H32 Co N6 O7'
_chemical_formula_sum            'C20 H32 Co N6 O7'
_chemical_formula_weight         527.44
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-11-06 deposited with the CCDC.
2017-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.1068(6)
_cell_length_b                   9.9563(5)
_cell_length_c                   17.5608(12)
_cell_measurement_reflns_used    4159
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.40
_cell_volume                     2641.3(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r8'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r8 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r8'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3024
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.490
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.375
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1108.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3024
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1700
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1410P)^2^+0.0450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2958
_reflns_number_gt                1373
_reflns_number_total             3024
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7nj01714f2.cif
_cod_data_source_block           3
_cod_database_code               7056442