Bis(μ-9-oxidofluorene-9-carboxylato-κ^3^<i>O,O</i>':<i>O</i>)bis[aqua(1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II)] methanol solvate
Huo, Li-Hua; Gao, Shan; Zhao, Hui; Ng, Seik Weng; Acta Crystallographica Section E 60 (2004) m1747–m1749; doi:10.1107/S1600536804027096

data_2204611
_publ_section_title
;Bis(\m-9-oxidofluorene-9-carboxylato-\k^3^<i>O,O</i>':<i>O</i>)bis[aqua(1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)]
 methanol solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1747
_journal_page_last               m1749
_journal_paper_doi               10.1107/S1600536804027096
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cu2 (C14 H8 O3)2 (C3 H4 N2)2 (H2 O)2], C H4 O'
_chemical_formula_moiety         'C34 H28 Cu2 N4 O8, C H4 O'
_chemical_formula_sum            'C35 H32 Cu2 N4 O9'
_chemical_formula_weight         779.73
_chemical_name_systematic
;
Bis(\m-9-oxidofluorene-9-carboxylato-\k^3^O,O':O)bis[aqua(1H-imidazole-
\kN^3^)copper(II)] methanol solvate
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.228(3)
_cell_length_b                   14.464(3)
_cell_length_c                   13.556(3)
_cell_measurement_reflns_used    14470
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      3.0
_cell_volume                     3378.0(12)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14628
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.22
_refine_ls_abs_structure_details 'Flack (1983), from 1767 Friedel pairs'
_refine_ls_abs_structure_Flack   0.360(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3785
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.3152P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.084
_refine_ls_wR_factor_ref         0.086
_reflns_number_gt                3610
_reflns_number_total             3785
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6552.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3377.9(12)
_cod_original_sg_symbol_Hall     'A2 -ba2'
_cod_database_code               2204611
_cod_database_fobs_code          2204611