Copper(II) chlorofumarate trihydrate
Billetter, Heinrich; Pantenburg, Ingo; Ruschewitz, Uwe; Acta Crystallographica Section E 62 (2006) m881–m883; doi:10.1107/S1600536806010750

data_2208679
_publ_section_title
;
 Copper(II) chlorofumarate trihydrate
;
_journal_coeditor_code           NG2016
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m881
_journal_page_last               m883
_journal_paper_doi               10.1107/S1600536806010750
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C4 H Cl O4) (H2 O)2], H2 O'
_chemical_formula_moiety         'C4 H5 Cl Cu O6, H2 O'
_chemical_formula_sum            'C4 H7 Cl Cu O7'
_chemical_formula_weight         266.09
_chemical_name_common            'Copper(II) chlorofumarate trihydrate'
_chemical_name_systematic
;
catena-poly[[[diaquacopper(II)]-\m-chlorofumarato-\kO,O'] hydrate]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 113.751(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.849(3)
_cell_length_b                   7.1407(6)
_cell_length_c                   8.7237(15)
_cell_measurement_reflns_used    6215
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      32.4
_cell_measurement_theta_min      1.5
_cell_volume                     846.7(3)
_computing_cell_refinement       X-Area
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        X-Area
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       '\w and \f 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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7365
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    2.899
_exptl_absorpt_correction_T_max  0.8465
_exptl_absorpt_correction_T_min  0.5310
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correction (X-RED; Stoe & Cie, 2001)
was performed after optimizing the crystal shape
using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.659
_refine_ls_extinction_coef       0.0054(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1109
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+2.1723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                1019
_reflns_number_total             1109
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2016.cif
_cod_data_source_block           I
_cod_original_cell_volume        846.7(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2208679
_cod_database_fobs_code          2208679