catena-Poly[[diaquabis(1,3-dihydro-3-oxoisobenzofuran-1-acetato)copper(II)]-μ-N,N′-(ethane-1,2-diyl)dinicotinamide]
Pumford, Sean R.; LaDuca, Robert L.; IUCrData 8 (2023) x230764–; doi:10.1107/S2414314623007642

data_1569853
_publ_section_title
;
 catena-Poly[[diaquabis(1,3-dihydro-3-oxoisobenzofuran-1-acetato)copper(II)]-\m-N,N&#x2032;-(ethane-1,2-diyl)dinicotinamide]
;
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x230764
_journal_paper_doi               10.1107/S2414314623007642
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          '[Cu (C10 H7 O4)2 (C14 H14 N4 O2) (H2 O)2]'
_chemical_formula_moiety         'C34 H32 Cu N4 O12'
_chemical_formula_sum            'C34 H32 Cu N4 O12'
_chemical_formula_weight         752.17
_chemical_name_systematic
<i>catena</i>-Poly[[diaquabis(1,3-dihydro-3-oxoisobenzofuran-1-acetato)copper(II)]-\m-<i>N</i>,<i>N</i>'-(ethane-1,2-diyl)dinicotinamide]
_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
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_cell_angle_alpha                70.6534(18)
_cell_angle_beta                 87.8784(19)
_cell_angle_gamma                73.9621(18)
_cell_formula_units_Z            1
_cell_length_a                   7.9413(13)
_cell_length_b                   10.4614(16)
_cell_length_c                   11.3198(18)
_cell_measurement_reflns_used    8423
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.35
_cell_volume                     851.2(2)
_computing_cell_refinement
;
SAINT v8.34A (Bruker, 2014)
;
_computing_data_collection
;
<i>COSMO</i> v1.61 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT v8.34A (Bruker, 2014)
;
_computing_molecular_graphics
;
Olex2 1.5-ac5-024 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>CrystalMaker X</i> (Palmer, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS  (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14134
_diffrn_reflns_theta_full        25.389
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_min         1.910
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             389
_exptl_crystal_size_max          0.606
_exptl_crystal_size_mid          0.305
_exptl_crystal_size_min          0.247
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         3137
_refine_ls_number_restraints     591
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0507P)^2^+0.4221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                2849
_reflns_number_total             3137
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4058.cif
_cod_data_source_block           I
_cod_database_code               1569853
_shelx_estimated_absorpt_t_min   0.672
_shelx_estimated_absorpt_t_max   0.844
_shelx_hkl_checksum              34659
_shelx_res_checksum              87418