Crystal structure of trihydroxydicopper formate, Cu2(OH)3(HCOO)
Harald Euler; Bruno Barbier; Armin Kirfel; Stefanie Haseloff; Gerhard Eggert; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 609–; doi:10.1524/ncrs.2009.0268

data_8102525
_publ_section_title
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 Crystal structure of trihydroxydicopper formate, Cu2(OH)3(HCOO)
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              609
_journal_paper_doi               10.1524/ncrs.2009.0268
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C H4 Cu2 O5'
_chemical_formula_weight         223.12
_chemical_name_systematic
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 dicoppertrihydroxyformate Cu~2~(OH)~3~COOH 
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_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-97 -output file'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.926(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.5894(2)
_cell_length_b                   6.0558(3)
_cell_length_c                   6.9321(3)
_cell_measurement_reflns_used    183
_cell_measurement_temperature    295(2)
_cell_volume                     225.634(17)
_computing_cell_refinement       'APEX2 (BRUKER-AXS, 2006)'
_computing_data_collection       'APEX2 (BRUKER-AXS, 2006)'
_computing_data_reduction        'APEX2 (BRUKER-AXS, 2006)'
_computing_molecular_graphics    'DIAMOND v3.1 (Brandenburg, 2009)[8]'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997) [7]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [7]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997) [6]'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 66.666
_diffrn_measured_fraction_theta_full 0.820
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_device_type  'BRUKER-AXS X8APEXII'
_diffrn_measurement_method       phi/omega
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12403
_diffrn_reflns_theta_full        35.77
_diffrn_reflns_theta_max         35.77
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    9.339
_exptl_absorpt_correction_T_max  0.6042
_exptl_absorpt_correction_T_min  0.4552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisma
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1570
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+0.0277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                1140
_reflns_number_total             1570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2726.cff
_cod_data_source_block           cuhyfo
_cod_depositor_comments
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The following automatic conversions were performed:
'_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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_cell_volume        225.633(17)
_cod_database_code               8102525