Synthesis, crystal structure and magnetic behavior of a croconato bridged Cu(ii) complex: effect of C‒H⋯O interaction in controlling the coordination bond formation in organic‒inorganic hybrid
Ghoshal, Debajyoti; Ghosh, Ananta Kumar; Ribas, Joan; Mostafa, Golam; Chaudhuri, Nirmalendu Ray; CrystEngComm 7 (2005) 616–; doi:10.1039/b511251f

data_7238106
_publ_section_title
;
 Synthesis, crystal structure and magnetic behavior of a croconato bridged
 Cu(ii) complex: effect of C--H&#x22EF;O interaction in controlling the
 coordination bond formation in organic--inorganic hybrid
;
_journal_issue                   102
_journal_name_full               CrystEngComm
_journal_page_first              616
_journal_paper_doi               10.1039/b511251f
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         '2(C17 H10 Cu N2 O5), H2 O'
_chemical_formula_sum            'C34 H22 Cu2 N4 O11'
_chemical_formula_weight         789.64
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.787(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.839(5)
_cell_length_b                   5.6356(9)
_cell_length_c                   17.580(3)
_cell_measurement_reflns_used    9468
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.35
_cell_volume                     2992.8(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.1641
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9468
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  .96796
_exptl_absorpt_correction_T_min  .85679
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            'Deep Blue'
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin Plate'
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                1868
_reflns_number_total             3617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511251f.txt
_cod_data_source_block           ind287
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7238106